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)

B3LYP/cc-pVTZ

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 3241 3132   29 A1   3103  
2 A1 3211 3103   22 A1   3081  
3 A1 3185 3079   84 A1   2995  
4 A1 1619 1565   9 A1   1556  
5 A1 1407 1360   -16 A1   1376 authors label as uncertain
6 A1 1199 1159   -208 A1   1367  
7 A1 1119 1082   -81 A1   1163  
8 A1 989 956   -134 A1   1090  
9 A1 900 870   -102 A1   972  
10 A1 769 743   -253 A1   996  
11 A1 703 679   23 A1   656  
12 A2 1124 1086   -8 A2   1094 authors label as uncertain
13 A2 924 893   -17 A2   910  
14 A2 903 873   73 A2   800 authors label as uncertain
15 A2 766 740   -34 A2   774 authors label as uncertain
16 A2 546 528   -8 A2   536  
17 B1 3192 3085   -1 B1   3086  
18 B1 1119 1082   -19 B1   1101 authors label as uncertain
19 B1 1008 974   213 B1   761 authors label as uncertain
20 B1 759 733   -9 B1   742  
21 B1 637 615   -13 B1   628  
22 B1 512 495   -5 B1   500  
23 B2 3217 3109   24 B2   3085  
24 B2 3187 3081   10 B2   3071  
25 B2 1341 1296   -19 B2   1315  
26 B2 1273 1230   -11 B2   1241  
27 B2 1206 1166   -18 B2   1184  
28 B2 983 950   -25 B2   975 authors label as uncertain
29 B2 863 834   -16 B2   850  
30 B2 825 798   -14 B2   812  
The calculated vibrational frequencies were scaled by 0.9666

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.