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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B3LYP/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 3255 3139   36 A1   3103  
2 A1 3222 3107   26 A1   3081  
3 A1 3196 3081   86 A1   2995  
4 A1 1618 1561   5 A1   1556  
5 A1 1414 1363   -13 A1   1376 authors label as uncertain
6 A1 1201 1158   -209 A1   1367  
7 A1 1118 1078   -85 A1   1163  
8 A1 990 955   -135 A1   1090  
9 A1 904 872   -100 A1   972  
10 A1 768 740   -256 A1   996  
11 A1 696 671   15 A1   656  
12 A2 1125 1085   -9 A2   1094 authors label as uncertain
13 A2 921 888   -22 A2   910  
14 A2 899 867   67 A2   800 authors label as uncertain
15 A2 770 742   -32 A2   774 authors label as uncertain
16 A2 543 523   -13 A2   536  
17 B1 3203 3088   2 B1   3086  
18 B1 1121 1081   -20 B1   1101 authors label as uncertain
19 B1 1004 968   207 B1   761 authors label as uncertain
20 B1 761 734   -8 B1   742  
21 B1 636 613   -15 B1   628  
22 B1 511 493   -7 B1   500  
23 B2 3231 3116   31 B2   3085  
24 B2 3198 3084   13 B2   3071  
25 B2 1344 1296   -19 B2   1315  
26 B2 1277 1231   -10 B2   1241  
27 B2 1212 1169   -15 B2   1184  
28 B2 989 954   -21 B2   975 authors label as uncertain
29 B2 863 832   -18 B2   850  
30 B2 824 795   -17 B2   812  
The calculated vibrational frequencies were scaled by 0.9642

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.