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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

CCSD(T)/TZVP

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 3261 3139   36 A1   3103  
2 A1 3253 3131   50 A1   3081  
3 A1 3209 3089   94 A1   2995  
4 A1 1591 1531   -25 A1   1556  
5 A1 1406 1353   -23 A1   1376 authors label as uncertain
6 A1 1195 1150   -217 A1   1367  
7 A1 1115 1073   -90 A1   1163  
8 A1 991 954   -136 A1   1090  
9 A1 906 872   -100 A1   972  
10 A1 773 744   -252 A1   996  
11 A1 684 658   2 A1   656  
12 A2 1128 1086   -8 A2   1094 authors label as uncertain
13 A2 897 863   -47 A2   910  
14 A2 859 827   27 A2   800 authors label as uncertain
15 A2 778 749   -25 A2   774 authors label as uncertain
16 A2 536 516   -20 A2   536  
17 B1 3236 3114   28 B1   3086  
18 B1 1128 1086   -15 B1   1101 authors label as uncertain
19 B1 998 960   199 B1   761 authors label as uncertain
20 B1 749 721   -21 B1   742  
21 B1 614 591   -37 B1   628  
22 B1 507 488   -12 B1   500  
23 B2 3236 3115   30 B2   3085  
24 B2 3209 3089   18 B2   3071  
25 B2 1347 1297   -18 B2   1315  
26 B2 1279 1231   -10 B2   1241  
27 B2 1224 1178   -6 B2   1184  
28 B2 993 955   -20 B2   975 authors label as uncertain
29 B2 862 830   -20 B2   850  
30 B2 823 792   -20 B2   812  
The calculated vibrational frequencies were scaled by 0.9625

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.