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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

MP2/CEP-31G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3105 2 A1 3103  
2 A1 3081 0 A1 3081  
3 A1 3044 49 A1 2995  
4 A1 1504 -52 A1 1556  
5 A1 1342 -34 A1 1376 authors label as uncertain
6 A1 1129 -238 A1 1367  
7 A1 1047 -116 A1 1163  
8 A1 943 -147 A1 1090  
9 A1 865 -107 A1 972  
10 A1 718 -278 A1 996  
11 A1 603 -53 A1 656  
12 A2 1068 -26 A2 1094 authors label as uncertain
13 A2 858 -52 A2 910  
14 A2 835 35 A2 800 authors label as uncertain
15 A2 760 -14 A2 774 authors label as uncertain
16 A2 504 -32 A2 536  
17 B1 3065 -21 B1 3086  
18 B1 1066 -35 B1 1101 authors label as uncertain
19 B1 927 166 B1 761 authors label as uncertain
20 B1 727 -15 B1 742  
21 B1 598 -30 B1 628  
22 B1 486 -14 B1 500  
23 B2 3076 -9 B2 3085  
24 B2 3043 -28 B2 3071  
25 B2 1282 -33 B2 1315  
26 B2 1210 -31 B2 1241  
27 B2 1163 -21 B2 1184  
28 B2 950 -25 B2 975 authors label as uncertain
29 B2 824 -26 B2 850  
30 B2 768 -44 B2 812  
The calculated vibrational frequencies were scaled by 0.9494

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.