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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

CCSD/cc-pVDZ

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 3276 3103   0 A1   3103  
2 A1 3265 3093   12 A1   3081  
3 A1 3223 3053   58 A1   2995  
4 A1 1636 1550   -6 A1   1556  
5 A1 1433 1357   -19 A1   1376 authors label as uncertain
6 A1 1198 1134   -233 A1   1367  
7 A1 1116 1057   -106 A1   1163  
8 A1 991 939   -151 A1   1090  
9 A1 933 884   -88 A1   972  
10 A1 770 729   -267 A1   996  
11 A1 685 649   -7 A1   656  
12 A2 1128 1068   -26 A2   1094 authors label as uncertain
13 A2 922 873   -37 A2   910  
14 A2 885 838   38 A2   800 authors label as uncertain
15 A2 812 769   -5 A2   774 authors label as uncertain
16 A2 538 510   -26 A2   536  
17 B1 3247 3076   -10 B1   3086  
18 B1 1142 1082   -19 B1   1101 authors label as uncertain
19 B1 1002 949   188 B1   761 authors label as uncertain
20 B1 772 731   -11 B1   742  
21 B1 647 613   -15 B1   628  
22 B1 514 487   -13 B1   500  
23 B2 3249 3078   -7 B2   3085  
24 B2 3222 3052   -19 B2   3071  
25 B2 1358 1286   -29 B2   1315  
26 B2 1294 1226   -15 B2   1241  
27 B2 1231 1166   -18 B2   1184  
28 B2 992 939   -36 B2   975 authors label as uncertain
29 B2 863 817   -33 B2   850  
30 B2 824 781   -31 B2   812  
The calculated vibrational frequencies were scaled by 0.9473

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.