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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B1B95/6-311G*

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 3268 3133   30 A1   3103  
2 A1 3243 3109   28 A1   3081  
3 A1 3212 3079   84 A1   2995  
4 A1 1658 1589   33 A1   1556  
5 A1 1442 1383   7 A1   1376 authors label as uncertain
6 A1 1215 1165   -202 A1   1367  
7 A1 1125 1078   -85 A1   1163  
8 A1 1002 961   -129 A1   1090  
9 A1 936 897   -75 A1   972  
10 A1 773 741   -255 A1   996  
11 A1 682 653   -3 A1   656  
12 A2 1125 1079   -15 A2   1094 authors label as uncertain
13 A2 916 878   -32 A2   910  
14 A2 895 857   57 A2   800 authors label as uncertain
15 A2 816 782   8 A2   774 authors label as uncertain
16 A2 548 526   -10 A2   536  
17 B1 3223 3089   3 B1   3086  
18 B1 1139 1092   -9 B1   1101 authors label as uncertain
19 B1 998 956   195 B1   761 authors label as uncertain
20 B1 781 749   7 B1   742  
21 B1 643 617   -11 B1   628  
22 B1 513 492   -8 B1   500  
23 B2 3242 3108   23 B2   3085  
24 B2 3214 3081   10 B2   3071  
25 B2 1357 1301   -14 B2   1315  
26 B2 1293 1239   -2 B2   1241  
27 B2 1232 1181   -3 B2   1184  
28 B2 1001 960   -15 B2   975 authors label as uncertain
29 B2 874 838   -12 B2   850  
30 B2 829 795   -17 B2   812  
The calculated vibrational frequencies were scaled by 0.9586

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.