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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

TPSSh/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 3238 3118   15 A1   3103  
2 A1 3206 3088   7 A1   3081  
3 A1 3180 3063   68 A1   2995  
4 A1 1620 1561   5 A1   1556  
5 A1 1416 1363   -13 A1   1376 authors label as uncertain
6 A1 1201 1157   -210 A1   1367  
7 A1 1120 1078   -85 A1   1163  
8 A1 990 953   -137 A1   1090  
9 A1 910 877   -95 A1   972  
10 A1 765 737   -259 A1   996  
11 A1 672 647   -9 A1   656  
12 A2 1116 1075   -19 A2   1094 authors label as uncertain
13 A2 908 875   -35 A2   910  
14 A2 879 847   47 A2   800 authors label as uncertain
15 A2 788 759   -15 A2   774 authors label as uncertain
16 A2 542 522   -14 A2   536  
17 B1 3183 3066   -20 B1   3086  
18 B1 1126 1084   -17 B1   1101 authors label as uncertain
19 B1 992 956   195 B1   761 authors label as uncertain
20 B1 766 738   -4 B1   742  
21 B1 630 607   -21 B1   628  
22 B1 509 490   -10 B1   500  
23 B2 3212 3094   9 B2   3085  
24 B2 3183 3066   -5 B2   3071  
25 B2 1346 1296   -19 B2   1315  
26 B2 1276 1229   -12 B2   1241  
27 B2 1217 1172   -12 B2   1184  
28 B2 988 951   -24 B2   975 authors label as uncertain
29 B2 862 830   -20 B2   850  
30 B2 822 792   -20 B2   812  
The calculated vibrational frequencies were scaled by 0.9632

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.