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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B1B95/6-31G

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 3316 3163   60 A1   3103  
2 A1 3308 3155   74 A1   3081  
3 A1 3264 3113   118 A1   2995  
4 A1 1662 1585   29 A1   1556  
5 A1 1422 1357   -19 A1   1376 authors label as uncertain
6 A1 1219 1163   -204 A1   1367  
7 A1 1144 1091   -72 A1   1163  
8 A1 1023 976   -114 A1   1090  
9 A1 941 898   -74 A1   972  
10 A1 799 762   -234 A1   996  
11 A1 744 710   54 A1   656  
12 A2 1161 1108   14 A2   1094 authors label as uncertain
13 A2 964 920   10 A2   910  
14 A2 938 894   94 A2   800 authors label as uncertain
15 A2 794 758   -16 A2   774 authors label as uncertain
16 A2 555 529   -7 A2   536  
17 B1 3286 3134   48 B1   3086  
18 B1 1147 1094   -7 B1   1101 authors label as uncertain
19 B1 1049 1000   239 B1   761 authors label as uncertain
20 B1 793 756   14 B1   742  
21 B1 673 642   14 B1   628  
22 B1 525 500   0 B1   500  
23 B2 3284 3132   47 B2   3085  
24 B2 3264 3113   42 B2   3071  
25 B2 1373 1309   -6 B2   1315  
26 B2 1306 1246   5 B2   1241  
27 B2 1238 1180   -4 B2   1184  
28 B2 1019 972   -3 B2   975 authors label as uncertain
29 B2 883 843   -7 B2   850  
30 B2 845 806   -6 B2   812  
The calculated vibrational frequencies were scaled by 0.9537

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.