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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

CCSD(T)/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 3250 3127   24 A1   3103  
2 A1 3238 3115   34 A1   3081  
3 A1 3197 3075   80 A1   2995  
4 A1 1616 1555   -1 A1   1556  
5 A1 1433 1378   2 A1   1376 authors label as uncertain
6 A1 1211 1165   -202 A1   1367  
7 A1 1127 1084   -79 A1   1163  
8 A1 1002 964   -126 A1   1090  
9 A1 927 892   -80 A1   972  
10 A1 778 749   -247 A1   996  
11 A1 694 668   12 A1   656  
12 A2 1140 1097   3 A2   1094 authors label as uncertain
13 A2 921 886   -24 A2   910  
14 A2 830 799   -1 A2   800 authors label as uncertain
15 A2 797 766   -8 A2   774 authors label as uncertain
16 A2 536 516   -20 A2   536  
17 B1 3221 3099   13 B1   3086  
18 B1 1142 1099   -2 B1   1101 authors label as uncertain
19 B1 1004 966   205 B1   761 authors label as uncertain
20 B1 767 738   -4 B1   742  
21 B1 622 599   -29 B1   628  
22 B1 513 494   -6 B1   500  
23 B2 3226 3104   19 B2   3085  
24 B2 3197 3076   5 B2   3071  
25 B2 1364 1312   -3 B2   1315  
26 B2 1296 1247   6 B2   1241  
27 B2 1245 1198   14 B2   1184  
28 B2 1007 969   -6 B2   975 authors label as uncertain
29 B2 871 838   -12 B2   850  
30 B2 832 800   -12 B2   812  
The calculated vibrational frequencies were scaled by 0.9621

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.