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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

BLYP/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 3173 3147   44 A1   3103  
2 A1 3132 3107   26 A1   3081  
3 A1 3114 3089   94 A1   2995  
4 A1 1575 1563   7 A1   1556  
5 A1 1370 1359   -17 A1   1376 authors label as uncertain
6 A1 1173 1163   -204 A1   1367  
7 A1 1093 1084   -79 A1   1163  
8 A1 963 955   -135 A1   1090  
9 A1 868 861   -111 A1   972  
10 A1 743 737   -259 A1   996  
11 A1 670 665   9 A1   656  
12 A2 1085 1076   -18 A2   1094 authors label as uncertain
13 A2 884 877   -33 A2   910  
14 A2 840 833   33 A2   800 authors label as uncertain
15 A2 727 721   -53 A2   774 authors label as uncertain
16 A2 525 521   -15 A2   536  
17 B1 3110 3085   -1 B1   3086  
18 B1 1087 1078   -23 B1   1101 authors label as uncertain
19 B1 968 961   200 B1   761 authors label as uncertain
20 B1 730 724   -18 B1   742  
21 B1 601 596   -32 B1   628  
22 B1 501 497   -3 B1   500  
23 B2 3149 3124   39 B2   3085  
24 B2 3119 3094   23 B2   3071  
25 B2 1313 1303   -12 B2   1315  
26 B2 1243 1232   -9 B2   1241  
27 B2 1172 1163   -21 B2   1184  
28 B2 955 947   -28 B2   975 authors label as uncertain
29 B2 839 832   -18 B2   850  
30 B2 800 794   -18 B2   812  
The calculated vibrational frequencies were scaled by 0.9919

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.