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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

PBEPBE/3-21G

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 3211 3182   79 A1   3103  
2 A1 3200 3171   90 A1   3081  
3 A1 3166 3137   142 A1   2995  
4 A1 1569 1555   -1 A1   1556  
5 A1 1320 1308   -68 A1   1376 authors label as uncertain
6 A1 1143 1133   -234 A1   1367  
7 A1 1100 1090   -73 A1   1163  
8 A1 979 970   -120 A1   1090  
9 A1 879 871   -101 A1   972  
10 A1 777 770   -226 A1   996  
11 A1 700 694   38 A1   656  
12 A2 1098 1088   -6 A2   1094 authors label as uncertain
13 A2 909 900   -10 A2   910  
14 A2 890 882   82 A2   800 authors label as uncertain
15 A2 732 725   -49 A2   774 authors label as uncertain
16 A2 522 517   -19 A2   536  
17 B1 3176 3148   62 B1   3086  
18 B1 1086 1076   -25 B1   1101 authors label as uncertain
19 B1 986 977   216 B1   761 authors label as uncertain
20 B1 738 731   -11 B1   742  
21 B1 610 605   -23 B1   628  
22 B1 502 497   -3 B1   500  
23 B2 3181 3152   67 B2   3085  
24 B2 3167 3138   67 B2   3071  
25 B2 1306 1294   -21 B2   1315  
26 B2 1236 1225   -16 B2   1241  
27 B2 1156 1145   -39 B2   1184  
28 B2 960 951   -24 B2   975 authors label as uncertain
29 B2 851 844   -6 B2   850  
30 B2 802 794   -18 B2   812  
The calculated vibrational frequencies were scaled by 0.9909

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.