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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

PBEPBE/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 3193 3157   54 A1   3103  
2 A1 3154 3118   37 A1   3081  
3 A1 3131 3095   100 A1   2995  
4 A1 1573 1555   -1 A1   1556  
5 A1 1380 1364   -12 A1   1376 authors label as uncertain
6 A1 1171 1158   -209 A1   1367  
7 A1 1083 1071   -92 A1   1163  
8 A1 967 956   -134 A1   1090  
9 A1 892 882   -90 A1   972  
10 A1 746 738   -258 A1   996  
11 A1 666 659   3 A1   656  
12 A2 1082 1070   -24 A2   1094 authors label as uncertain
13 A2 883 873   -37 A2   910  
14 A2 855 845   45 A2   800 authors label as uncertain
15 A2 758 750   -24 A2   774 authors label as uncertain
16 A2 528 522   -14 A2   536  
17 B1 3133 3097   11 B1   3086  
18 B1 1084 1072   -29 B1   1101 authors label as uncertain
19 B1 962 951   190 B1   761 authors label as uncertain
20 B1 744 736   -6 B1   742  
21 B1 613 606   -22 B1   628  
22 B1 496 491   -9 B1   500  
23 B2 3169 3133   48 B2   3085  
24 B2 3135 3099   28 B2   3071  
25 B2 1300 1285   -30 B2   1315  
26 B2 1234 1220   -21 B2   1241  
27 B2 1179 1165   -19 B2   1184  
28 B2 967 956   -19 B2   975 authors label as uncertain
29 B2 842 832   -18 B2   850  
30 B2 800 791   -21 B2   812  
The calculated vibrational frequencies were scaled by 0.9886

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.