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Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

CCD/TZVP

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 3294 3122   19 A1   3103  
2 A1 3289 3118   37 A1   3081  
3 A1 3240 3072   77 A1   2995  
4 A1 1645 1559   3 A1   1556  
5 A1 1441 1367   -9 A1   1376 authors label as uncertain
6 A1 1220 1157   -210 A1   1367  
7 A1 1138 1078   -85 A1   1163  
8 A1 1009 956   -134 A1   1090  
9 A1 932 883   -89 A1   972  
10 A1 789 748   -248 A1   996  
11 A1 708 671   15 A1   656  
12 A2 1153 1093   -1 A2   1094 authors label as uncertain
13 A2 922 874   -36 A2   910  
14 A2 904 857   57 A2   800 authors label as uncertain
15 A2 811 768   -6 A2   774 authors label as uncertain
16 A2 548 520   -16 A2   536  
17 B1 3272 3102   16 B1   3086  
18 B1 1157 1097   -4 B1   1101 authors label as uncertain
19 B1 1024 971   210 B1   761 authors label as uncertain
20 B1 775 735   -7 B1   742  
21 B1 644 610   -18 B1   628  
22 B1 519 492   -8 B1   500  
23 B2 3267 3097   12 B2   3085  
24 B2 3240 3071   0 B2   3071  
25 B2 1372 1300   -15 B2   1315  
26 B2 1306 1238   -3 B2   1241  
27 B2 1253 1188   4 B2   1184  
28 B2 1011 959   -16 B2   975 authors label as uncertain
29 B2 877 831   -19 B2   850  
30 B2 840 796   -16 B2   812  
The calculated vibrational frequencies were scaled by 0.948

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.