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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B3LYP/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 3259 3130   27 A1   3103  
2 A1 3228 3100   19 A1   3081  
3 A1 3201 3074   79 A1   2995  
4 A1 1640 1575   19 A1   1556  
5 A1 1426 1370   -6 A1   1376 authors label as uncertain
6 A1 1213 1165   -202 A1   1367  
7 A1 1127 1082   -81 A1   1163  
8 A1 995 955   -135 A1   1090  
9 A1 912 875   -97 A1   972  
10 A1 773 742   -254 A1   996  
11 A1 700 672   16 A1   656  
12 A2 1129 1084   -10 A2   1094 authors label as uncertain
13 A2 917 881   -29 A2   910  
14 A2 888 853   53 A2   800 authors label as uncertain
15 A2 779 748   -26 A2   774 authors label as uncertain
16 A2 544 523   -13 A2   536  
17 B1 3208 3081   -5 B1   3086  
18 B1 1133 1088   -13 B1   1101 authors label as uncertain
19 B1 1008 968   207 B1   761 authors label as uncertain
20 B1 766 735   -7 B1   742  
21 B1 636 611   -17 B1   628  
22 B1 517 496   -4 B1   500  
23 B2 3235 3107   22 B2   3085  
24 B2 3204 3077   6 B2   3071  
25 B2 1357 1303   -12 B2   1315  
26 B2 1287 1236   -5 B2   1241  
27 B2 1224 1175   -9 B2   1184  
28 B2 991 952   -23 B2   975 authors label as uncertain
29 B2 866 831   -19 B2   850  
30 B2 828 795   -17 B2   812  
The calculated vibrational frequencies were scaled by 0.9603

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.