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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

QCISD/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 3247 3108   5 A1   3103  
2 A1 3239 3101   20 A1   3081  
3 A1 3195 3059   64 A1   2995  
4 A1 1626 1556   0 A1   1556  
5 A1 1433 1372   -4 A1   1376 authors label as uncertain
6 A1 1204 1153   -214 A1   1367  
7 A1 1123 1075   -88 A1   1163  
8 A1 1000 957   -133 A1   1090  
9 A1 929 889   -83 A1   972  
10 A1 771 739   -257 A1   996  
11 A1 681 652   -4 A1   656  
12 A2 1129 1081   -13 A2   1094 authors label as uncertain
13 A2 911 873   -37 A2   910  
14 A2 851 815   15 A2   800 authors label as uncertain
15 A2 808 774   -0 A2   774 authors label as uncertain
16 A2 541 518   -18 A2   536  
17 B1 3221 3083   -3 B1   3086  
18 B1 1136 1087   -14 B1   1101 authors label as uncertain
19 B1 992 950   189 B1   761 authors label as uncertain
20 B1 771 738   -4 B1   742  
21 B1 627 601   -27 B1   628  
22 B1 513 491   -9 B1   500  
23 B2 3221 3084   -1 B2   3085  
24 B2 3195 3059   -12 B2   3071  
25 B2 1358 1300   -15 B2   1315  
26 B2 1293 1238   -3 B2   1241  
27 B2 1235 1183   -1 B2   1184  
28 B2 1001 959   -16 B2   975 authors label as uncertain
29 B2 868 831   -19 B2   850  
30 B2 832 797   -15 B2   812  
The calculated vibrational frequencies were scaled by 0.9574

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.