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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

B2PLYP=FULLultrafine/TZVP

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 3271 3271   168 A1   3103  
2 A1 3250 3250   169 A1   3081  
3 A1 3217 3217   222 A1   2995  
4 A1 1607 1607   51 A1   1556  
5 A1 1410 1410   34 A1   1376 authors label as uncertain
6 A1 1204 1204   -163 A1   1367  
7 A1 1124 1124   -39 A1   1163  
8 A1 998 998   -92 A1   1090  
9 A1 905 905   -67 A1   972  
10 A1 775 775   -221 A1   996  
11 A1 696 696   40 A1   656  
12 A2 1134 1134   40 A2   1094 authors label as uncertain
13 A2 916 916   6 A2   910  
14 A2 896 896   96 A2   800 authors label as uncertain
15 A2 773 773   -1 A2   774 authors label as uncertain
16 A2 547 547   11 A2   536  
17 B1 3232 3232   146 B1   3086  
18 B1 1128 1128   27 B1   1101 authors label as uncertain
19 B1 1012 1012   251 B1   761 authors label as uncertain
20 B1 759 759   17 B1   742  
21 B1 631 631   3 B1   628  
22 B1 515 515   15 B1   500  
23 B2 3248 3248   163 B2   3085  
24 B2 3218 3218   147 B2   3071  
25 B2 1352 1352   37 B2   1315  
26 B2 1283 1283   42 B2   1241  
27 B2 1218 1218   34 B2   1184  
28 B2 996 996   21 B2   975 authors label as uncertain
29 B2 869 869   19 B2   850  
30 B2 831 831   19 B2   812  
The calculated vibrational frequencies were scaled by 1

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.