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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B97D3/6-31G

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 3227 3227   124 A1   3103  
2 A1 3208 3208   127 A1   3081  
3 A1 3181 3181   186 A1   2995  
4 A1 1584 1584   28 A1   1556  
5 A1 1364 1364   -12 A1   1376 authors label as uncertain
6 A1 1177 1177   -190 A1   1367  
7 A1 1112 1112   -51 A1   1163  
8 A1 986 986   -104 A1   1090  
9 A1 887 887   -85 A1   972  
10 A1 764 764   -232 A1   996  
11 A1 715 715   59 A1   656  
12 A2 1112 1112   18 A2   1094 authors label as uncertain
13 A2 915 915   5 A2   910  
14 A2 877 877   77 A2   800 authors label as uncertain
15 A2 732 732   -42 A2   774 authors label as uncertain
16 A2 535 535   -1 A2   536  
17 B1 3181 3181   95 B1   3086  
18 B1 1099 1099   -2 B1   1101 authors label as uncertain
19 B1 1003 1003   242 B1   761 authors label as uncertain
20 B1 745 745   3 B1   742  
21 B1 620 620   -8 B1   628  
22 B1 509 509   9 B1   500  
23 B2 3198 3198   113 B2   3085  
24 B2 3182 3182   111 B2   3071  
25 B2 1327 1327   12 B2   1315  
26 B2 1265 1265   24 B2   1241  
27 B2 1175 1175   -9 B2   1184  
28 B2 974 974   -1 B2   975 authors label as uncertain
29 B2 859 859   9 B2   850  
30 B2 815 815   3 B2   812  
The calculated vibrational frequencies were scaled by 1

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.