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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

HSEh1PBE/6-311G*

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 3263 3131   28 A1   3103  
2 A1 3235 3105   24 A1   3081  
3 A1 3206 3076   81 A1   2995  
4 A1 1646 1580   24 A1   1556  
5 A1 1438 1380   4 A1   1376 authors label as uncertain
6 A1 1213 1164   -203 A1   1367  
7 A1 1124 1078   -85 A1   1163  
8 A1 1000 960   -130 A1   1090  
9 A1 931 893   -79 A1   972  
10 A1 774 742   -254 A1   996  
11 A1 686 658   2 A1   656  
12 A2 1123 1077   -17 A2   1094 authors label as uncertain
13 A2 913 876   -34 A2   910  
14 A2 891 855   55 A2   800 authors label as uncertain
15 A2 807 775   1 A2   774 authors label as uncertain
16 A2 550 528   -8 A2   536  
17 B1 3214 3084   -2 B1   3086  
18 B1 1134 1088   -13 B1   1101 authors label as uncertain
19 B1 997 957   196 B1   761 authors label as uncertain
20 B1 776 745   3 B1   742  
21 B1 639 613   -15 B1   628  
22 B1 515 494   -6 B1   500  
23 B2 3237 3106   21 B2   3085  
24 B2 3208 3078   7 B2   3071  
25 B2 1352 1297   -18 B2   1315  
26 B2 1288 1236   -5 B2   1241  
27 B2 1227 1178   -6 B2   1184  
28 B2 997 957   -18 B2   975 authors label as uncertain
29 B2 871 836   -14 B2   850  
30 B2 832 799   -13 B2   812  
The calculated vibrational frequencies were scaled by 0.9596

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.