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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

QCISD/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 3313 3133   30 A1   3103  
2 A1 3304 3124   43 A1   3081  
3 A1 3257 3079   84 A1   2995  
4 A1 1640 1551   -5 A1   1556  
5 A1 1451 1372   -4 A1   1376 authors label as uncertain
6 A1 1220 1154   -213 A1   1367  
7 A1 1139 1077   -86 A1   1163  
8 A1 1010 955   -135 A1   1090  
9 A1 939 888   -84 A1   972  
10 A1 788 745   -251 A1   996  
11 A1 706 667   11 A1   656  
12 A2 1162 1098   4 A2   1094 authors label as uncertain
13 A2 939 888   -22 A2   910  
14 A2 883 835   35 A2   800 authors label as uncertain
15 A2 814 770   -4 A2   774 authors label as uncertain
16 A2 544 514   -22 A2   536  
17 B1 3286 3107   21 B1   3086  
18 B1 1158 1095   -6 B1   1101 authors label as uncertain
19 B1 1026 970   209 B1   761 authors label as uncertain
20 B1 780 737   -5 B1   742  
21 B1 645 610   -18 B1   628  
22 B1 518 490   -10 B1   500  
23 B2 3288 3109   24 B2   3085  
24 B2 3257 3079   8 B2   3071  
25 B2 1381 1306   -9 B2   1315  
26 B2 1314 1243   2 B2   1241  
27 B2 1262 1193   9 B2   1184  
28 B2 1018 962   -13 B2   975 authors label as uncertain
29 B2 879 831   -19 B2   850  
30 B2 838 792   -20 B2   812  
The calculated vibrational frequencies were scaled by 0.9454

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.