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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

CCSD(T)/cc-pVDZ

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 3255 3186   83 A1   3103  
2 A1 3240 3171   90 A1   3081  
3 A1 3202 3134   139 A1   2995  
4 A1 1594 1560   4 A1   1556  
5 A1 1405 1375   -1 A1   1376 authors label as uncertain
6 A1 1178 1153   -214 A1   1367  
7 A1 1098 1075   -88 A1   1163  
8 A1 979 958   -132 A1   1090  
9 A1 913 893   -79 A1   972  
10 A1 757 741   -255 A1   996  
11 A1 664 650   -6 A1   656  
12 A2 1110 1086   -8 A2   1094 authors label as uncertain
13 A2 906 887   -23 A2   910  
14 A2 852 834   34 A2   800 authors label as uncertain
15 A2 788 771   -3 A2   774 authors label as uncertain
16 A2 529 518   -18 A2   536  
17 B1 3222 3154   68 B1   3086  
18 B1 1122 1098   -3 B1   1101 authors label as uncertain
19 B1 984 963   202 B1   761 authors label as uncertain
20 B1 752 736   -6 B1   742  
21 B1 624 611   -17 B1   628  
22 B1 507 496   -4 B1   500  
23 B2 3229 3161   76 B2   3085  
24 B2 3202 3134   63 B2   3071  
25 B2 1339 1310   -5 B2   1315  
26 B2 1270 1243   2 B2   1241  
27 B2 1213 1187   3 B2   1184  
28 B2 978 958   -17 B2   975 authors label as uncertain
29 B2 851 833   -17 B2   850  
30 B2 813 796   -16 B2   812  
The calculated vibrational frequencies were scaled by 0.9788

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.