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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

CCD/aug-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 3271 3155   52 A1   3103  
2 A1 3266 3150   69 A1   3081  
3 A1 3220 3106   111 A1   2995  
4 A1 1625 1567   11 A1   1556  
5 A1 1423 1373   -3 A1   1376 authors label as uncertain
6 A1 1194 1151   -216 A1   1367  
7 A1 1116 1076   -87 A1   1163  
8 A1 993 958   -132 A1   1090  
9 A1 925 893   -79 A1   972  
10 A1 768 741   -255 A1   996  
11 A1 687 663   7 A1   656  
12 A2 1128 1088   -6 A2   1094 authors label as uncertain
13 A2 911 879   -31 A2   910  
14 A2 880 848   48 A2   800 authors label as uncertain
15 A2 800 771   -3 A2   774 authors label as uncertain
16 A2 533 514   -22 A2   536  
17 B1 3248 3133   47 B1   3086  
18 B1 1133 1092   -9 B1   1101 authors label as uncertain
19 B1 996 961   200 B1   761 authors label as uncertain
20 B1 764 737   -5 B1   742  
21 B1 636 613   -15 B1   628  
22 B1 506 488   -12 B1   500  
23 B2 3244 3129   44 B2   3085  
24 B2 3220 3106   35 B2   3071  
25 B2 1349 1301   -14 B2   1315  
26 B2 1283 1238   -3 B2   1241  
27 B2 1229 1185   1 B2   1184  
28 B2 994 958   -17 B2   975 authors label as uncertain
29 B2 862 832   -18 B2   850  
30 B2 821 792   -20 B2   812  
The calculated vibrational frequencies were scaled by 0.9645

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.