return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C6H6 (Benzvalene)

wB97X-D/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 3286 3130   27 A1   3103  
2 A1 3257 3103   22 A1   3081  
3 A1 3216 3064   69 A1   2995  
4 A1 1661 1582   26 A1   1556  
5 A1 1419 1352   -24 A1   1376 authors label as uncertain
6 A1 1189 1132   -235 A1   1367  
7 A1 1109 1057   -106 A1   1163  
8 A1 984 937   -153 A1   1090  
9 A1 926 882   -90 A1   972  
10 A1 766 730   -266 A1   996  
11 A1 695 662   6 A1   656  
12 A2 1117 1064   -30 A2   1094 authors label as uncertain
13 A2 936 891   -19 A2   910  
14 A2 899 856   56 A2   800 authors label as uncertain
15 A2 799 761   -13 A2   774 authors label as uncertain
16 A2 547 521   -15 A2   536  
17 B1 3240 3086   0 B1   3086  
18 B1 1131 1077   -24 B1   1101 authors label as uncertain
19 B1 1000 952   191 B1   761 authors label as uncertain
20 B1 774 737   -5 B1   742  
21 B1 654 623   -5 B1   628  
22 B1 517 492   -8 B1   500  
23 B2 3258 3104   19 B2   3085  
24 B2 3217 3064   -7 B2   3071  
25 B2 1342 1279   -36 B2   1315  
26 B2 1272 1211   -30 B2   1241  
27 B2 1211 1154   -30 B2   1184  
28 B2 980 934   -41 B2   975 authors label as uncertain
29 B2 858 818   -32 B2   850  
30 B2 821 782   -30 B2   812  
The calculated vibrational frequencies were scaled by 0.9526

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.