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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B97D3/3-21G

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 3229 3174   71 A1   3103  
2 A1 3217 3162   81 A1   3081  
3 A1 3187 3133   138 A1   2995  
4 A1 1574 1547   -9 A1   1556  
5 A1 1325 1303   -73 A1   1376 authors label as uncertain
6 A1 1146 1127   -240 A1   1367  
7 A1 1110 1091   -72 A1   1163  
8 A1 982 965   -125 A1   1090  
9 A1 876 861   -111 A1   972  
10 A1 782 769   -227 A1   996  
11 A1 706 694   38 A1   656  
12 A2 1108 1089   -5 A2   1094 authors label as uncertain
13 A2 915 899   -11 A2   910  
14 A2 895 880   80 A2   800 authors label as uncertain
15 A2 731 718   -56 A2   774 authors label as uncertain
16 A2 525 516   -20 A2   536  
17 B1 3192 3138   52 B1   3086  
18 B1 1096 1077   -24 B1   1101 authors label as uncertain
19 B1 996 979   218 B1   761 authors label as uncertain
20 B1 737 724   -18 B1   742  
21 B1 607 597   -31 B1   628  
22 B1 504 496   -4 B1   500  
23 B2 3199 3145   60 B2   3085  
24 B2 3187 3132   61 B2   3071  
25 B2 1317 1294   -21 B2   1315  
26 B2 1248 1226   -15 B2   1241  
27 B2 1159 1139   -45 B2   1184  
28 B2 958 942   -33 B2   975 authors label as uncertain
29 B2 861 847   -3 B2   850  
30 B2 801 788   -24 B2   812  
The calculated vibrational frequencies were scaled by 0.983

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.