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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B3LYP/aug-cc-pVDZ

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 3247 3151   48 A1   3103  
2 A1 3216 3121   40 A1   3081  
3 A1 3192 3097   102 A1   2995  
4 A1 1611 1563   7 A1   1556  
5 A1 1405 1363   -13 A1   1376 authors label as uncertain
6 A1 1188 1153   -214 A1   1367  
7 A1 1106 1073   -90 A1   1163  
8 A1 982 953   -137 A1   1090  
9 A1 900 873   -99 A1   972  
10 A1 760 737   -259 A1   996  
11 A1 689 668   12 A1   656  
12 A2 1111 1078   -16 A2   1094 authors label as uncertain
13 A2 902 875   -35 A2   910  
14 A2 877 851   51 A2   800 authors label as uncertain
15 A2 762 739   -35 A2   774 authors label as uncertain
16 A2 539 523   -13 A2   536  
17 B1 3196 3102   16 B1   3086  
18 B1 1110 1077   -24 B1   1101 authors label as uncertain
19 B1 987 957   196 B1   761 authors label as uncertain
20 B1 746 724   -18 B1   742  
21 B1 623 604   -24 B1   628  
22 B1 503 488   -12 B1   500  
23 B2 3222 3127   42 B2   3085  
24 B2 3195 3100   29 B2   3071  
25 B2 1329 1290   -25 B2   1315  
26 B2 1261 1224   -17 B2   1241  
27 B2 1200 1165   -19 B2   1184  
28 B2 979 950   -25 B2   975 authors label as uncertain
29 B2 858 832   -18 B2   850  
30 B2 819 794   -18 B2   812  
The calculated vibrational frequencies were scaled by 0.9704

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.