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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B2PLYP/cc-pVTZ

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 3266 3133   30 A1   3103  
2 A1 3242 3110   29 A1   3081  
3 A1 3212 3082   87 A1   2995  
4 A1 1605 1540   -16 A1   1556  
5 A1 1408 1351   -25 A1   1376 authors label as uncertain
6 A1 1199 1150   -217 A1   1367  
7 A1 1120 1075   -88 A1   1163  
8 A1 993 953   -137 A1   1090  
9 A1 907 870   -102 A1   972  
10 A1 771 740   -256 A1   996  
11 A1 689 661   5 A1   656  
12 A2 1129 1083   -11 A2   1094 authors label as uncertain
13 A2 921 884   -26 A2   910  
14 A2 901 864   64 A2   800 authors label as uncertain
15 A2 774 742   -32 A2   774 authors label as uncertain
16 A2 547 524   -12 A2   536  
17 B1 3224 3094   8 B1   3086  
18 B1 1123 1077   -24 B1   1101 authors label as uncertain
19 B1 1009 968   207 B1   761 authors label as uncertain
20 B1 761 730   -12 B1   742  
21 B1 635 609   -19 B1   628  
22 B1 514 493   -7 B1   500  
23 B2 3242 3110   25 B2   3085  
24 B2 3213 3083   12 B2   3071  
25 B2 1348 1293   -22 B2   1315  
26 B2 1277 1225   -16 B2   1241  
27 B2 1215 1166   -18 B2   1184  
28 B2 992 952   -23 B2   975 authors label as uncertain
29 B2 866 831   -19 B2   850  
30 B2 827 794   -18 B2   812  
The calculated vibrational frequencies were scaled by 0.9594

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.