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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

mPW1PW91/6-31G

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 3316 3139   36 A1   3103  
2 A1 3306 3130   49 A1   3081  
3 A1 3264 3090   95 A1   2995  
4 A1 1652 1564   8 A1   1556  
5 A1 1418 1342   -34 A1   1376 authors label as uncertain
6 A1 1217 1152   -215 A1   1367  
7 A1 1145 1084   -79 A1   1163  
8 A1 1022 968   -122 A1   1090  
9 A1 935 885   -87 A1   972  
10 A1 799 756   -240 A1   996  
11 A1 747 707   51 A1   656  
12 A2 1160 1098   4 A2   1094 authors label as uncertain
13 A2 964 912   2 A2   910  
14 A2 938 888   88 A2   800 authors label as uncertain
15 A2 783 741   -33 A2   774 authors label as uncertain
16 A2 556 527   -9 A2   536  
17 B1 3284 3109   23 B1   3086  
18 B1 1145 1084   -17 B1   1101 authors label as uncertain
19 B1 1049 993   232 B1   761 authors label as uncertain
20 B1 788 746   4 B1   742  
21 B1 667 632   4 B1   628  
22 B1 528 500   -0 B1   500  
23 B2 3285 3109   24 B2   3085  
24 B2 3264 3090   19 B2   3071  
25 B2 1371 1298   -17 B2   1315  
26 B2 1306 1236   -5 B2   1241  
27 B2 1231 1165   -19 B2   1184  
28 B2 1016 962   -13 B2   975 authors label as uncertain
29 B2 883 836   -14 B2   850  
30 B2 847 802   -10 B2   812  
The calculated vibrational frequencies were scaled by 0.9466

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.