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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

PBE1PBE/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 3279 3153   50 A1   3103  
2 A1 3243 3119   38 A1   3081  
3 A1 3214 3090   95 A1   2995  
4 A1 1654 1590   34 A1   1556  
5 A1 1439 1384   8 A1   1376 authors label as uncertain
6 A1 1204 1157   -210 A1   1367  
7 A1 1113 1070   -93 A1   1163  
8 A1 991 953   -137 A1   1090  
9 A1 938 902   -70 A1   972  
10 A1 769 740   -256 A1   996  
11 A1 690 663   7 A1   656  
12 A2 1112 1069   -25 A2   1094 authors label as uncertain
13 A2 919 884   -26 A2   910  
14 A2 893 858   58 A2   800 authors label as uncertain
15 A2 810 779   5 A2   774 authors label as uncertain
16 A2 547 526   -10 A2   536  
17 B1 3223 3099   13 B1   3086  
18 B1 1129 1086   -15 B1   1101 authors label as uncertain
19 B1 993 955   194 B1   761 authors label as uncertain
20 B1 777 747   5 B1   742  
21 B1 649 624   -4 B1   628  
22 B1 514 494   -6 B1   500  
23 B2 3252 3127   42 B2   3085  
24 B2 3217 3093   22 B2   3071  
25 B2 1343 1291   -24 B2   1315  
26 B2 1280 1231   -10 B2   1241  
27 B2 1214 1167   -17 B2   1184  
28 B2 989 951   -24 B2   975 authors label as uncertain
29 B2 866 832   -18 B2   850  
30 B2 824 792   -20 B2   812  
The calculated vibrational frequencies were scaled by 0.9615

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.