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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B97D3/6-311G*

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 3182 3182   79 A1   3103  
2 A1 3145 3145   64 A1   3081  
3 A1 3126 3126   131 A1   2995  
4 A1 1579 1579   23 A1   1556  
5 A1 1386 1386   10 A1   1376 authors label as uncertain
6 A1 1180 1180   -187 A1   1367  
7 A1 1094 1094   -69 A1   1163  
8 A1 970 970   -120 A1   1090  
9 A1 887 887   -85 A1   972  
10 A1 751 751   -245 A1   996  
11 A1 656 656   0 A1   656  
12 A2 1085 1085   -9 A2   1094 authors label as uncertain
13 A2 879 879   -31 A2   910  
14 A2 837 837   37 A2   800 authors label as uncertain
15 A2 764 764   -10 A2   774 authors label as uncertain
16 A2 533 533   -3 A2   536  
17 B1 3119 3119   33 B1   3086  
18 B1 1095 1095   -6 B1   1101 authors label as uncertain
19 B1 961 961   200 B1   761 authors label as uncertain
20 B1 739 739   -3 B1   742  
21 B1 602 602   -26 B1   628  
22 B1 499 499   -1 B1   500  
23 B2 3157 3157   72 B2   3085  
24 B2 3132 3132   61 B2   3071  
25 B2 1309 1309   -6 B2   1315  
26 B2 1243 1243   2 B2   1241  
27 B2 1186 1186   2 B2   1184  
28 B2 962 962   -13 B2   975 authors label as uncertain
29 B2 848 848   -2 B2   850  
30 B2 811 811   -1 B2   812  
The calculated vibrational frequencies were scaled by 1

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.