Nitropyridin PBEDZP IR schwingungen.txt
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$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 a2 66.66 0.00000 NO YES
8 b2 165.73 5.94685 YES YES
9 b1 243.31 2.97145 YES YES
10 a1 374.86 0.14606 YES YES
11 a2 375.67 0.00000 NO YES
12 b2 455.60 4.06959 YES YES
13 b1 515.22 1.26300 YES YES
14 b1 653.02 0.74329 YES YES
15 a1 673.08 20.32900 YES YES
16 b2 696.93 25.00909 YES YES
17 b2 735.66 11.82458 YES YES
18 a1 846.94 25.19720 YES YES
19 b2 849.76 13.37935 YES YES
20 a2 863.35 0.00000 NO YES
21 b2 963.20 0.66012 YES YES
22 a2 972.38 0.00000 NO YES
23 a1 979.71 10.55002 YES YES
24 a1 1032.98 15.54438 YES YES
25 b1 1047.93 1.71872 YES YES
26 a1 1102.68 23.78453 YES YES
27 a1 1196.36 1.67217 YES YES
28 b1 1284.56 4.07138 YES YES
29 b1 1322.34 2.84232 YES YES
30 a1 1337.33 181.59422 YES YES
31 b1 1392.07 21.35625 YES YES
32 a1 1455.02 4.93500 YES YES
33 a1 1570.00 18.72748 YES YES
34 b1 1580.91 166.83323 YES YES
35 b1 1623.66 28.55283 YES YES
36 b1 3095.07 22.21126 YES YES
37 a1 3097.68 3.43948 YES YES
38 a1 3159.25 4.97279 YES YES
39 b1 3160.47 1.68281 YES YES