Quelltext der Seite Niporph Nitropyridin 2zu1 coplanar-t IR schwingungen.txt

 $vibrational spectrum
 #  mode     symmetry     wave number   IR intensity    selection rules
 #                         cm**(-1)        km/mol         IR     RAMAN
     1                        0.00         0.00000        -       -
     2                        0.00         0.00000        -       -
     3                        0.00         0.00000        -       -
     4                        0.00         0.00000        -       -
     5                        0.00         0.00000        -       -
     6                        0.00         0.00000        -       -
     7        a               9.02         0.00421       YES     YES
     8        b              11.23         0.00137       YES     YES
     9        b              12.38         0.19681       YES     YES
    10        a              16.08         0.02680       YES     YES
    11        b              18.24         0.00295       YES     YES
    12        a              19.98         0.00205       YES     YES
    13        b              22.15         0.00333       YES     YES
    14        a              22.83         0.00001       YES     YES
    15        b              23.29         0.00512       YES     YES
    16        a              24.13         0.00021       YES     YES
    17        b              25.34         0.00067       YES     YES
    18        b              26.76         0.06526       YES     YES
    19        b              31.23         0.17976       YES     YES
    20        a              35.25         0.00037       YES     YES
    21        a              37.06         0.00115       YES     YES
    22        b              37.58         0.01887       YES     YES
    23        a              47.60         0.00525       YES     YES
    24        b              51.67         0.01605       YES     YES
    25        a              58.32         0.00027       YES     YES
    26        a              60.25         0.00753       YES     YES
    27        a              72.46         0.02347       YES     YES
    28        a              74.28         0.00299       YES     YES
    29        a              75.83         0.00252       YES     YES
    30        b              76.34         0.00139       YES     YES
    31        a              80.58         0.00002       YES     YES
    32        b              89.36         3.34195       YES     YES
    33        a              92.69         0.00038       YES     YES
    34        b             102.31         0.03904       YES     YES
    35        b             103.38         0.07366       YES     YES
    36        b             106.81         0.53056       YES     YES
    37        a             106.99         0.00025       YES     YES
    38        b             108.34         0.19534       YES     YES
    39        b             113.41         0.03678       YES     YES
    40        b             117.65         4.15475       YES     YES
    41        a             125.33         0.00319       YES     YES
    42        a             127.44         0.39998       YES     YES
    43        b             130.51         0.10334       YES     YES
    44        a             130.55         0.00031       YES     YES
    45        b             131.01         0.06235       YES     YES
    46        a             131.02         0.00006       YES     YES
    47        a             139.85         0.06468       YES     YES
    48        a             148.42         0.93461       YES     YES
    49        b             162.66         0.17894       YES     YES
    50        b             165.51         0.24259       YES     YES
    51        a             169.97         0.00022       YES     YES
    52        b             173.92         0.02271       YES     YES
    53        a             180.20         0.00010       YES     YES
    54        b             182.14         0.13523       YES     YES
    55        b             188.58         0.16874       YES     YES
    56        b             212.87         4.58724       YES     YES
    57        a             213.47         0.00358       YES     YES
    58        b             222.22         1.33599       YES     YES
    59        b             233.74         0.40820       YES     YES
    60        b             236.55         2.77117       YES     YES
    61        b             242.39         0.29912       YES     YES
    62        a             242.86         0.00153       YES     YES
    63        a             246.99        21.62740       YES     YES
    64        b             254.06         0.06326       YES     YES
    65        a             256.30         1.18967       YES     YES
    66        b             259.68         0.02715       YES     YES
    67        a             261.09         0.43224       YES     YES
    68        a             262.16         0.00079       YES     YES
    69        b             263.46         0.00038       YES     YES
    70        b             263.49         0.00314       YES     YES
    71        a             263.78         1.02473       YES     YES
    72        a             264.74         0.05370       YES     YES
    73        a             267.19         0.00562       YES     YES
    74        b             267.44         0.01152       YES     YES
    75        b             267.53         0.00528       YES     YES
    76        a             272.71         1.04415       YES     YES
    77        b             276.65         0.39476       YES     YES
    78        b             283.07         0.08224       YES     YES
    79        b             286.24         0.01383       YES     YES
    80        a             287.87         0.01012       YES     YES
    81        b             289.97         0.09706       YES     YES
    82        a             301.70         2.08847       YES     YES
    83        b             303.32         0.26276       YES     YES
    84        b             303.56         0.11736       YES     YES
    85        a             303.82         0.03566       YES     YES
    86        a             311.36         0.17546       YES     YES
    87        a             337.15         0.00000       YES     YES
    88        b             337.45         3.03227       YES     YES
    89        b             338.61         3.84442       YES     YES
    90        b             369.14         2.56834       YES     YES
    91        a             370.49         0.00337       YES     YES
    92        b             371.15         2.38956       YES     YES
    93        a             382.67         0.00014       YES     YES
    94        a             387.79         0.16045       YES     YES
    95        a             388.98         0.41622       YES     YES
    96        a             390.15         1.30988       YES     YES
    97        b             392.07         0.69850       YES     YES
    98        a             392.40         0.00031       YES     YES
    99        b             392.56         0.57338       YES     YES
   100        a             392.81         0.02464       YES     YES
   101        a             393.81         0.01853       YES     YES
   102        a             399.77         0.01566       YES     YES
   103        a             407.07         0.00072       YES     YES
   104        b             415.82         4.26121       YES     YES
   105        b             416.26         4.70408       YES     YES
   106        a             429.60         0.86420       YES     YES
   107        b             430.05         0.01167       YES     YES
   108        b             430.20         0.03362       YES     YES
   109        a             430.88         0.00455       YES     YES
   110        a             433.68         0.23368       YES     YES
   111        b             444.81         5.13959       YES     YES
   112        b             446.27         4.32921       YES     YES
   113        b             465.92         0.01588       YES     YES
   114        b             469.28         1.20762       YES     YES
   115        a             479.81         0.00015       YES     YES
   116        a             487.64         0.07419       YES     YES
   117        b             499.17         0.90909       YES     YES
   118        a             499.48         0.07600       YES     YES
   119        b             499.57         0.93856       YES     YES
   120        b             516.33         0.14621       YES     YES
   121        b             517.17         0.66472       YES     YES
   122        a             524.51         3.32556       YES     YES
   123        b             525.11         0.15068       YES     YES
   124        b             527.52         0.23837       YES     YES
   125        a             528.44         0.07649       YES     YES
   126        a             569.96         0.00453       YES     YES
   127        b             570.39         0.06829       YES     YES
   128        b             571.62         0.42651       YES     YES
   129        a             571.76         0.00238       YES     YES
   130        a             634.61         0.00121       YES     YES
   131        b             640.72         1.07753       YES     YES
   132        b             641.06         0.86613       YES     YES
   133        a             645.70         0.00407       YES     YES
   134        b             645.83         0.00595       YES     YES
   135        a             648.02         0.04254       YES     YES
   136        b             648.97         0.25600       YES     YES
   137        a             649.13         0.00000       YES     YES
   138        b             649.21         0.02466       YES     YES
   139        b             649.84         0.25689       YES     YES
   140        a             660.22         0.00098       YES     YES
   141        b             667.87         0.59228       YES     YES
   142        b             668.51         0.04994       YES     YES
   143        a             682.05         0.06424       YES     YES
   144        a             684.75        23.31640       YES     YES
   145        a             685.89         2.25873       YES     YES
   146        b             689.10         7.90681       YES     YES
   147        b             689.64        16.32140       YES     YES
   148        a             693.59         0.06051       YES     YES
   149        b             695.97         3.71226       YES     YES
   150        b             701.63         7.62123       YES     YES
   151        a             705.72        13.64767       YES     YES
   152        a             713.48         4.29877       YES     YES
   153        b             715.48         0.01923       YES     YES
   154        b             716.79         1.01336       YES     YES
   155        a             722.21         0.01131       YES     YES
   156        a             725.99         0.00060       YES     YES
   157        b             740.05         1.87868       YES     YES
   158        b             741.41        15.38599       YES     YES
   159        b             752.28       141.57929       YES     YES
   160        b             753.57       136.46292       YES     YES
   161        a             760.62        24.71369       YES     YES
   162        b             766.47         7.33117       YES     YES
   163        b             767.78         0.19319       YES     YES
   164        a             771.61         0.63974       YES     YES
   165        a             778.95         0.01872       YES     YES
   166        a             790.26         0.29620       YES     YES
   167        b             795.85         0.17385       YES     YES
   168        b             798.46         0.42371       YES     YES
   169        a             802.30        14.45436       YES     YES
   170        a             812.67         0.45097       YES     YES
   171        b             823.43         1.44443       YES     YES
   172        b             824.31         0.73172       YES     YES
   173        a             836.86         0.13068       YES     YES
   174        a             848.52        95.28003       YES     YES
   175        a             849.15         7.59225       YES     YES
   176        b             853.42         2.43143       YES     YES
   177        b             855.34         8.57633       YES     YES
   178        a             857.07         0.07555       YES     YES
   179        a             858.31         0.25989       YES     YES
   180        b             894.41         0.30803       YES     YES
   181        a             895.36         0.00019       YES     YES
   182        b             898.25         0.02382       YES     YES
   183        a             899.44         0.00026       YES     YES
   184        a             912.00         1.98767       YES     YES
   185        b             929.27       213.70004       YES     YES
   186        b             929.68       212.70349       YES     YES
   187        a             953.63         0.01099       YES     YES
   188        b             965.80         0.63053       YES     YES
   189        b             966.70         1.88920       YES     YES
   190        a             973.24         0.19360       YES     YES
   191        a             973.94         0.32454       YES     YES
   192        a             991.72        60.28631       YES     YES
   193        b             994.19         9.64961       YES     YES
   194        a             994.53        44.15504       YES     YES
   195        a             995.71        24.06699       YES     YES
   196        a             996.20         2.60983       YES     YES
   197        b             997.63         6.68147       YES     YES
   198        a             998.95       440.16612       YES     YES
   199        b            1003.58        29.65786       YES     YES
   200        b            1005.48        25.40696       YES     YES
   201        a            1007.97         4.43225       YES     YES
   202        a            1027.56        20.83584       YES     YES
   203        a            1030.19        17.39513       YES     YES
   204        a            1036.44         0.28639       YES     YES
   205        b            1041.73        17.60866       YES     YES
   206        b            1043.75        10.09635       YES     YES
   207        a            1048.43         0.00837       YES     YES
   208        a            1051.76         0.01654       YES     YES
   209        b            1054.98       219.24097       YES     YES
   210        b            1056.83       185.26089       YES     YES
   211        b            1061.56         0.56692       YES     YES
   212        b            1062.81         2.96962       YES     YES
   213        a            1071.81         3.14686       YES     YES
   214        a            1101.42        71.38775       YES     YES
   215        a            1102.21         6.34241       YES     YES
   216        a            1145.37         0.65667       YES     YES
   217        a            1161.68         9.33201       YES     YES
   218        b            1162.04         4.42736       YES     YES
   219        b            1165.56         6.23990       YES     YES
   220        a            1166.02         7.76879       YES     YES
   221        b            1168.38        29.16157       YES     YES
   222        b            1169.93        22.92181       YES     YES
   223        a            1171.51         0.00923       YES     YES
   224        a            1186.76         3.06342       YES     YES
   225        a            1190.35         1.93691       YES     YES
   226        b            1219.68        25.88663       YES     YES
   227        b            1219.82        24.57157       YES     YES
   228        a            1219.95         0.86826       YES     YES
   229        a            1251.31         1.33699       YES     YES
   230        b            1279.12         0.57723       YES     YES
   231        b            1280.91         1.72379       YES     YES
   232        b            1301.26         0.30629       YES     YES
   233        b            1305.26         1.71076       YES     YES
   234        a            1312.26         0.11230       YES     YES
   235        a            1314.72         0.11034       YES     YES
   236        b            1319.57        13.67285       YES     YES
   237        b            1320.84         7.52668       YES     YES
   238        a            1322.38         0.00928       YES     YES
   239        b            1325.02         3.35584       YES     YES
   240        a            1325.74         0.15919       YES     YES
   241        b            1327.11         9.64416       YES     YES
   242        a            1331.98       645.50994       YES     YES
   243        a            1333.71         2.28869       YES     YES
   244        b            1342.13        10.16776       YES     YES
   245        b            1343.19        10.90017       YES     YES
   246        a            1343.45         0.39798       YES     YES
   247        a            1344.09         0.01326       YES     YES
   248        b            1349.02        67.25587       YES     YES
   249        b            1351.11        59.39731       YES     YES
   250        a            1353.33         0.00699       YES     YES
   251        a            1356.22         0.99358       YES     YES
   252        b            1392.35         3.14602       YES     YES
   253        b            1393.36        20.75685       YES     YES
   254        b            1424.60        28.12216       YES     YES
   255        b            1428.00        24.91008       YES     YES
   256        a            1429.86         0.51481       YES     YES
   257        a            1434.50         0.92120       YES     YES
   258        b            1453.29        56.26257       YES     YES
   259        b            1454.16        66.10338       YES     YES
   260        a            1456.29         6.20468       YES     YES
   261        a            1457.80         4.70384       YES     YES
   262        a            1468.62         0.13256       YES     YES
   263        a            1473.04         0.49600       YES     YES
   264        b            1500.53        60.90326       YES     YES
   265        a            1500.80       365.80924       YES     YES
   266        b            1502.02        70.84351       YES     YES
   267        a            1502.27       682.46114       YES     YES
   268        a            1512.56         0.22932       YES     YES
   269        b            1517.09       696.72341       YES     YES
   270        b            1517.49       630.80436       YES     YES
   271        a            1518.50        17.55629       YES     YES
   272        a            1520.24         0.18471       YES     YES
   273        a            1523.91        93.20565       YES     YES
   274        b            1528.49        33.86448       YES     YES
   275        b            1529.89        15.09165       YES     YES
   276        b            1541.26        59.59274       YES     YES
   277        b            1541.84        54.86659       YES     YES
   278        a            1560.81         0.00055       YES     YES
   279        a            1568.23         0.22025       YES     YES
   280        b            1579.31        32.55262       YES     YES
   281        b            1579.85       154.17121       YES     YES
   282        a            1588.77         2.41558       YES     YES
   283        a            1589.54         0.20599       YES     YES
   284        b            1619.45         1.02943       YES     YES
   285        a            1619.57        15.04724       YES     YES
   286        b            1620.09         1.00603       YES     YES
   287        a            1620.22         5.80031       YES     YES
   288        b            1621.75        22.05278       YES     YES
   289        b            1622.17        75.90755       YES     YES
   290        a            1636.91         0.50723       YES     YES
   291        b            1636.92        35.70114       YES     YES
   292        b            1637.41        31.13187       YES     YES
   293        a            1637.49         0.13190       YES     YES
   294        b            3139.54         1.12345       YES     YES
   295        a            3140.88        16.56893       YES     YES
   296        b            3152.94         1.10426       YES     YES
   297        a            3153.58        26.19790       YES     YES
   298        a            3166.80         3.84064       YES     YES
   299        b            3167.52         3.45497       YES     YES
   300        a            3167.53         0.20569       YES     YES
   301        b            3167.56         5.11327       YES     YES
   302        a            3172.84         0.03828       YES     YES
   303        b            3172.88         3.61690       YES     YES
   304        a            3174.50         0.01135       YES     YES
   305        b            3174.52         3.25487       YES     YES
   306        b            3191.03         9.14819       YES     YES
   307        a            3191.03         0.00078       YES     YES
   308        b            3192.63         9.07271       YES     YES
   309        a            3192.67         0.00114       YES     YES