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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

MP2/6-31+G**

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 3326 3128   25 A1   3103  
2 A1 3309 3112   31 A1   3081  
3 A1 3270 3076   81 A1   2995  
4 A1 1600 1505   -51 A1   1556  
5 A1 1430 1345   -31 A1   1376 authors label as uncertain
6 A1 1214 1142   -225 A1   1367  
7 A1 1129 1062   -101 A1   1163  
8 A1 1011 951   -139 A1   1090  
9 A1 924 869   -103 A1   972  
10 A1 782 736   -260 A1   996  
11 A1 677 637   -19 A1   656  
12 A2 1152 1084   -10 A2   1094 authors label as uncertain
13 A2 927 872   -38 A2   910  
14 A2 861 810   10 A2   800 authors label as uncertain
15 A2 793 746   -28 A2   774 authors label as uncertain
16 A2 546 513   -23 A2   536  
17 B1 3291 3095   9 B1   3086  
18 B1 1142 1074   -27 B1   1101 authors label as uncertain
19 B1 1013 952   191 B1   761 authors label as uncertain
20 B1 768 723   -19 B1   742  
21 B1 622 585   -43 B1   628  
22 B1 516 486   -14 B1   500  
23 B2 3301 3105   20 B2   3085  
24 B2 3271 3076   5 B2   3071  
25 B2 1372 1291   -24 B2   1315  
26 B2 1297 1220   -21 B2   1241  
27 B2 1253 1179   -5 B2   1184  
28 B2 1023 962   -13 B2   975 authors label as uncertain
29 B2 884 831   -19 B2   850  
30 B2 834 785   -27 B2   812  
The calculated vibrational frequencies were scaled by 0.9406

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.