Dicyanopyridin • NiPorph Komplex - IR unskaliert PBE/DZP
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zurück: NiPorph • cnpy IR-Spektren
L = CyanoPy
- Cyanopyridin IR unskaliert PBE/DZP
- Cyanopyridin IR skaliert PBE/DZP + Experiment
- Cyanopyridin IR experimentell
- Dicyanopyridin • NiPorph Komplex - IR unskaliert PBE/DZP
- Dicyanopyridin • NiPorph Komplex - IR skaliert PBE/DZP + Experiment
- Dicyanopyridin • NiPorph Komplex - IR experimentell
gerechnetes Spektrum (PBE/DZP) des [NiPorph · 2 Cyanopyridin], unskaliert:
Datei:PBE-DZP Niporph Cyanopyridin 2zu1 coplanar-t.IR.pseudo.log
Datei:Niporph Cyanopyridin 2zu1 coplanar-t IR unskaliert mit banden.zip
rechte Maustaste/Modell ... zur Auswahl der anzuzeigenden Schwingung
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</script> <uploadedFileContents>PBE-DZP_Niporph_Cyanopyridin_2zu1_coplanar-t.IR.pseudo.log</uploadedFileContents> </jmolApplet>
</jmol> CNPy-Porph Streckschwingung bei 2267 Wellenzahlen
$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