Quelltext der Seite Niporph Cyanopyridin 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               8.97         0.00594       YES     YES
     8        b              13.74         0.00138       YES     YES
     9        b              15.79         0.31666       YES     YES
    10        a              16.23         0.03322       YES     YES
    11        b              19.99         0.00413       YES     YES
    12        a              20.22         0.00160       YES     YES
    13        b              22.06         0.00259       YES     YES
    14        a              22.83         0.00002       YES     YES
    15        b              23.29         0.00639       YES     YES
    16        a              24.06         0.00028       YES     YES
    17        b              26.02         0.00357       YES     YES
    18        b              26.80         0.09217       YES     YES
    19        b              34.49         0.29895       YES     YES
    20        b              38.10         0.10916       YES     YES
    21        a              45.75         0.00377       YES     YES
    22        a              45.80         0.00019       YES     YES
    23        b              52.61         0.03403       YES     YES
    24        a              52.85         0.00248       YES     YES
    25        a              60.51         0.00921       YES     YES
    26        a              63.20         0.00005       YES     YES
    27        b              74.54         0.00237       YES     YES
    28        a              75.13         0.04841       YES     YES
    29        a              80.73         0.00011       YES     YES
    30        b              85.99         4.68488       YES     YES
    31        a             101.30         0.00060       YES     YES
    32        b             101.52         0.03636       YES     YES
    33        b             103.25         0.07201       YES     YES
    34        b             106.15         1.74933       YES     YES
    35        a             106.91         0.00037       YES     YES
    36        b             107.08         0.15209       YES     YES
    37        b             110.88         0.14127       YES     YES
    38        b             114.59         6.23594       YES     YES
    39        a             125.40         0.00100       YES     YES
    40        a             128.59         0.22984       YES     YES
    41        b             130.43         0.10318       YES     YES
    42        a             130.47         0.00046       YES     YES
    43        b             130.97         0.06260       YES     YES
    44        a             130.99         0.00020       YES     YES
    45        a             140.16         0.06066       YES     YES
    46        a             150.57         1.92605       YES     YES
    47        b             159.72         0.00125       YES     YES
    48        b             163.05         0.00852       YES     YES
    49        b             167.52         0.05644       YES     YES
    50        a             169.94         0.00018       YES     YES
    51        b             170.63         0.45480       YES     YES
    52        b             172.69         0.37348       YES     YES
    53        a             180.14         0.00152       YES     YES
    54        b             185.74         0.00782       YES     YES
    55        b             198.04         4.85560       YES     YES
    56        b             198.82         2.73259       YES     YES
    57        a             213.19         0.00120       YES     YES
    58        b             224.56         0.24221       YES     YES
    59        b             225.43         0.17445       YES     YES
    60        b             239.50         0.92015       YES     YES
    61        b             241.35         1.37838       YES     YES
    62        a             242.76         0.02337       YES     YES
    63        a             247.52        27.31583       YES     YES
    64        a             256.25         1.96739       YES     YES
    65        a             261.08         0.56556       YES     YES
    66        a             262.00         0.01427       YES     YES
    67        b             263.00         0.00075       YES     YES
    68        b             263.41         0.00105       YES     YES
    69        a             263.79         1.32714       YES     YES
    70        a             264.72         0.07007       YES     YES
    71        a             267.17         0.00697       YES     YES
    72        b             267.23         0.01522       YES     YES
    73        b             267.33         0.01624       YES     YES
    74        a             272.73         1.33242       YES     YES
    75        b             273.55         0.21655       YES     YES
    76        b             281.04         0.03934       YES     YES
    77        b             284.63         0.04966       YES     YES
    78        b             285.57         0.03447       YES     YES
    79        a             287.74         0.00714       YES     YES
    80        a             301.69         2.18845       YES     YES
    81        b             303.29         0.26238       YES     YES
    82        b             303.50         0.11263       YES     YES
    83        a             303.80         0.03863       YES     YES
    84        a             311.35         0.16134       YES     YES
    85        a             337.25         0.00001       YES     YES
    86        b             337.35         3.07952       YES     YES
    87        b             338.56         3.87725       YES     YES
    88        b             369.10         2.59875       YES     YES
    89        b             371.14         2.45361       YES     YES
    90        a             372.08         0.00267       YES     YES
    91        a             375.97         0.00028       YES     YES
    92        a             376.70         0.00109       YES     YES
    93        a             382.70         0.00111       YES     YES
    94        b             391.98         0.69427       YES     YES
    95        b             392.38         0.59333       YES     YES
    96        a             392.46         0.00545       YES     YES
    97        a             392.80         0.00183       YES     YES
    98        b             393.77         0.02121       YES     YES
    99        b             397.69         0.00155       YES     YES
   100        a             399.68         0.00806       YES     YES
   101        a             407.00         0.00029       YES     YES
   102        b             416.27         4.65755       YES     YES
   103        b             416.47         4.75406       YES     YES
   104        a             429.55         0.90220       YES     YES
   105        b             430.06         0.01267       YES     YES
   106        b             430.21         0.03619       YES     YES
   107        a             430.89         0.00671       YES     YES
   108        a             433.63         0.24238       YES     YES
   109        b             445.06         4.62635       YES     YES
   110        b             446.31         4.31815       YES     YES
   111        a             460.78         0.35170       YES     YES
   112        a             463.05         0.00652       YES     YES
   113        a             479.85         0.00047       YES     YES
   114        a             487.59         0.07597       YES     YES
   115        b             499.07         0.72868       YES     YES
   116        a             499.48         0.07593       YES     YES
   117        b             499.57         0.95369       YES     YES
   118        a             524.71         3.47780       YES     YES
   119        b             525.06         0.14708       YES     YES
   120        b             527.05         0.23411       YES     YES
   121        a             528.40         0.07600       YES     YES
   122        b             546.39         0.00300       YES     YES
   123        b             546.94         0.00613       YES     YES
   124        a             569.92         0.00541       YES     YES
   125        b             570.31         0.09001       YES     YES
   126        b             571.63         0.11403       YES     YES
   127        a             571.77         0.00255       YES     YES
   128        b             571.98         4.32704       YES     YES
   129        b             573.33        12.07806       YES     YES
   130        a             634.56         0.00180       YES     YES
   131        b             640.68         0.95886       YES     YES
   132        b             641.04         0.81946       YES     YES
   133        a             645.54         0.00287       YES     YES
   134        b             645.67         0.00553       YES     YES
   135        a             647.97         0.03376       YES     YES
   136        a             649.16         0.00001       YES     YES
   137        b             649.23         0.02504       YES     YES
   138        a             660.34         0.00002       YES     YES
   139        b             662.12         0.66914       YES     YES
   140        b             663.33         0.67423       YES     YES
   141        b             667.95         0.58654       YES     YES
   142        b             668.67         0.20183       YES     YES
   143        a             682.13         0.00059       YES     YES
   144        a             693.49         0.00121       YES     YES
   145        b             695.70         6.50164       YES     YES
   146        b             701.73         7.81597       YES     YES
   147        a             705.64         9.51565       YES     YES
   148        a             713.51         3.75292       YES     YES
   149        b             715.52         0.03373       YES     YES
   150        b             716.73         0.95383       YES     YES
   151        a             722.16         0.11160       YES     YES
   152        a             725.89         0.10071       YES     YES
   153        b             733.18         0.14768       YES     YES
   154        b             734.41         0.67206       YES     YES
   155        b             752.27       141.31065       YES     YES
   156        b             753.51       137.51647       YES     YES
   157        a             760.44        29.90526       YES     YES
   158        b             766.36         7.44632       YES     YES
   159        b             767.60         0.12013       YES     YES
   160        a             771.55         0.28062       YES     YES
   161        a             774.68         9.53685       YES     YES
   162        a             776.53         8.02815       YES     YES
   163        a             778.81         0.04166       YES     YES
   164        a             790.23         0.26471       YES     YES
   165        b             795.69         0.16407       YES     YES
   166        b             798.38         0.39894       YES     YES
   167        a             802.26        14.98509       YES     YES
   168        a             812.66         0.46227       YES     YES
   169        b             821.94         5.44535       YES     YES
   170        b             823.38         0.11328       YES     YES
   171        b             824.27         0.98268       YES     YES
   172        b             825.52        21.72463       YES     YES
   173        a             836.87         0.00652       YES     YES
   174        a             855.35         0.00107       YES     YES
   175        a             857.34         0.00002       YES     YES
   176        b             894.13         0.28276       YES     YES
   177        a             895.10         0.00125       YES     YES
   178        b             897.92         0.01817       YES     YES
   179        a             899.15         0.00304       YES     YES
   180        a             911.98         1.97776       YES     YES
   181        b             929.22       213.52900       YES     YES
   182        b             929.57       213.50967       YES     YES
   183        a             953.60         0.00868       YES     YES
   184        b             957.86         0.34420       YES     YES
   185        b             959.82         0.67720       YES     YES
   186        a             970.33         0.08491       YES     YES
   187        a             971.96         0.15236       YES     YES
   188        a             991.61        62.68633       YES     YES
   189        a             993.96        16.96381       YES     YES
   190        b             994.04         9.40731       YES     YES
   191        a             994.81        13.34313       YES     YES
   192        a             994.93        40.21384       YES     YES
   193        b             997.64         6.66036       YES     YES
   194        a             998.93       444.11208       YES     YES
   195        b            1003.40        29.55964       YES     YES
   196        b            1005.40        25.59719       YES     YES
   197        a            1007.78         4.77441       YES     YES
   198        a            1035.83         0.03796       YES     YES
   199        b            1041.68        17.83290       YES     YES
   200        b            1043.59        10.37894       YES     YES
   201        a            1048.35         0.02648       YES     YES
   202        a            1049.45         6.25468       YES     YES
   203        a            1051.67         0.03586       YES     YES
   204        a            1051.84         3.06456       YES     YES
   205        b            1055.53       215.04213       YES     YES
   206        b            1056.81       185.61922       YES     YES
   207        a            1071.75         3.06555       YES     YES
   208        b            1086.86         0.03217       YES     YES
   209        b            1088.10         0.31382       YES     YES
   210        a            1145.29         0.58542       YES     YES
   211        a            1161.34         6.46352       YES     YES
   212        b            1161.73         4.18255       YES     YES
   213        b            1165.58         6.39573       YES     YES
   214        a            1166.05         7.44252       YES     YES
   215        b            1168.33        29.00705       YES     YES
   216        b            1169.82        22.05541       YES     YES
   217        a            1171.42         0.00403       YES     YES
   218        a            1185.06         0.43289       YES     YES
   219        a            1185.37         0.02558       YES     YES
   220        a            1211.60         5.08248       YES     YES
   221        a            1215.05         3.50390       YES     YES
   222        b            1219.70        25.18272       YES     YES
   223        b            1219.84        24.03517       YES     YES
   224        a            1220.51         1.41648       YES     YES
   225        a            1251.31         1.41779       YES     YES
   226        b            1283.03         1.54603       YES     YES
   227        b            1283.24         5.53916       YES     YES
   228        b            1301.26         0.38443       YES     YES
   229        b            1305.26         1.84070       YES     YES
   230        b            1309.83         0.15930       YES     YES
   231        b            1310.79         0.24302       YES     YES
   232        a            1312.23         0.04543       YES     YES
   233        a            1314.68         0.12107       YES     YES
   234        b            1319.71        17.49381       YES     YES
   235        b            1320.83         7.51408       YES     YES
   236        a            1322.23         0.03194       YES     YES
   237        a            1325.75         0.56539       YES     YES
   238        b            1342.08        10.82151       YES     YES
   239        b            1343.13        10.95776       YES     YES
   240        a            1343.41         0.36996       YES     YES
   241        a            1344.03         0.00665       YES     YES
   242        b            1348.98        67.81616       YES     YES
   243        b            1350.83        60.62538       YES     YES
   244        a            1353.23         0.00784       YES     YES
   245        a            1356.15         0.83534       YES     YES
   246        b            1398.04         0.60385       YES     YES
   247        b            1398.62        21.81445       YES     YES
   248        b            1424.53        29.63558       YES     YES
   249        b            1428.08        24.43110       YES     YES
   250        a            1429.73         0.59555       YES     YES
   251        a            1434.54         0.97598       YES     YES
   252        b            1453.23        55.83728       YES     YES
   253        b            1454.18        68.09511       YES     YES
   254        a            1466.89         0.10853       YES     YES
   255        a            1469.60         6.59176       YES     YES
   256        a            1471.35         0.77536       YES     YES
   257        a            1473.75         1.02837       YES     YES
   258        b            1500.30        60.03922       YES     YES
   259        a            1500.56       389.93397       YES     YES
   260        b            1502.09        70.65845       YES     YES
   261        a            1502.33       674.31344       YES     YES
   262        a            1512.48         0.27097       YES     YES
   263        b            1517.07       702.09214       YES     YES
   264        b            1517.46       631.68968       YES     YES
   265        a            1518.45        17.82841       YES     YES
   266        a            1520.17         0.26361       YES     YES
   267        a            1524.01        91.90054       YES     YES
   268        b            1528.65        31.67584       YES     YES
   269        b            1530.05        13.18568       YES     YES
   270        b            1541.34        60.78380       YES     YES
   271        b            1541.84        55.23219       YES     YES
   272        b            1544.16         0.87966       YES     YES
   273        b            1545.23         4.59978       YES     YES
   274        a            1560.86         0.00005       YES     YES
   275        a            1568.26         0.16579       YES     YES
   276        a            1603.42        14.83632       YES     YES
   277        a            1604.04         1.88709       YES     YES
   278        b            1619.37         1.02982       YES     YES
   279        a            1619.52        15.38987       YES     YES
   280        b            1620.11         1.04940       YES     YES
   281        a            1620.24         5.80533       YES     YES
   282        a            1636.87         0.48983       YES     YES
   283        b            1636.88        35.64763       YES     YES
   284        b            1637.36        31.48307       YES     YES
   285        a            1637.45         0.12586       YES     YES
   286        a            2267.26         8.91032       YES     YES
   287        a            2267.40         3.56460       YES     YES
   288        b            3134.17         0.58967       YES     YES
   289        a            3135.14        11.27139       YES     YES
   290        a            3143.99         7.34048       YES     YES
   291        b            3144.88         0.16057       YES     YES
   292        a            3152.52         2.22145       YES     YES
   293        b            3152.63         0.01015       YES     YES
   294        b            3155.51         0.04745       YES     YES
   295        a            3157.33        13.31297       YES     YES
   296        a            3172.61         0.03896       YES     YES
   297        b            3172.65         3.73323       YES     YES
   298        a            3174.22         0.01204       YES     YES
   299        b            3174.24         3.38251       YES     YES
   300        b            3190.84         9.49958       YES     YES
   301        a            3190.84         0.00045       YES     YES
   302        b            3192.39         9.36460       YES     YES
   303        a            3192.43         0.00070       YES     YES