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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

mPW1PW91/6-311G*

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 3268 3119   16 A1   3103  
2 A1 3241 3093   12 A1   3081  
3 A1 3212 3065   70 A1   2995  
4 A1 1648 1572   16 A1   1556  
5 A1 1437 1371   -5 A1   1376 authors label as uncertain
6 A1 1214 1158   -209 A1   1367  
7 A1 1126 1074   -89 A1   1163  
8 A1 1002 956   -134 A1   1090  
9 A1 928 886   -86 A1   972  
10 A1 774 739   -257 A1   996  
11 A1 689 657   1 A1   656  
12 A2 1126 1074   -20 A2   1094 authors label as uncertain
13 A2 917 875   -35 A2   910  
14 A2 896 855   55 A2   800 authors label as uncertain
15 A2 804 767   -7 A2   774 authors label as uncertain
16 A2 550 525   -11 A2   536  
17 B1 3219 3072   -14 B1   3086  
18 B1 1135 1084   -17 B1   1101 authors label as uncertain
19 B1 1001 955   194 B1   761 authors label as uncertain
20 B1 775 740   -2 B1   742  
21 B1 640 611   -17 B1   628  
22 B1 516 492   -8 B1   500  
23 B2 3242 3094   9 B2   3085  
24 B2 3214 3067   -4 B2   3071  
25 B2 1355 1293   -22 B2   1315  
26 B2 1289 1230   -11 B2   1241  
27 B2 1228 1172   -12 B2   1184  
28 B2 999 953   -22 B2   975 authors label as uncertain
29 B2 872 832   -18 B2   850  
30 B2 833 795   -17 B2   812  
The calculated vibrational frequencies were scaled by 0.9544

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.