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Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

QCISD/6-31G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3309 3115   35 A1   3080  
2 A1 3276 3084   4 A1   3080  
3 A1 3253 3062   12 A1   3050  
4 A1 1688 1589   1 A1   1588  
5 A1 1557 1465   -15 A1   1480  
6 A1 1438 1354   6 A1   1348  
7 A1 1225 1153   -23 A1   1176  
8 A1 1157 1089   -19 A1   1108  
9 A1 1064 1002   -19 A1   1021  
10 A1 1030 969   -33 A1   1002  
11 A1 866 815   -36 A1   851  
12 A1 700 659   -21 A1   680  
13 A1 406 383   -16 A1   399  
14 A2 958 902   -73 A2   975  
15 A2 858 807   -31 A2   838  
16 A2 403 380   -19 A2   399  
17 A2 42 40    A2     internal rotation
18 B1 952 896   -102 B1   998  
19 B1 926 872   -64 B1   936  
20 B1 779 734   -57 B1   791  
21 B1 709 668   -36 B1   704  
22 B1 553 521   -154 B1   675  
23 B1 426 401   -24 B1   425  
24 B1 172 162   -18 B1   180  
25 B2 3309 3115   35 B2   3080  
26 B2 3266 3075   -5 B2   3080  
27 B2 1710 1609   -3 B2   1612  
28 B2 1629 1534   9 B2   1525  
29 B2 1526 1437   -23 B2   1460  
30 B2 1367 1286   -30 B2   1316  
31 B2 1338 1260   -48 B2   1308  
32 B2 1203 1133   -29 B2   1162  
33 B2 1125 1059   -10 B2   1069  
34 B2 629 592   -21 B2   613  
35 B2 527 496   -35 B2   531  
36 B2 267 251   -14 B2   265  
The calculated vibrational frequencies were scaled by 0.9414

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.