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)

QCISD(T)=FULL/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 3248 3151   48 A1   3103  
2 A1 3239 3142   61 A1   3081  
3 A1 3196 3101   106 A1   2995  
4 A1 1574 1527   -29 A1   1556  
5 A1 1390 1349   -27 A1   1376 authors label as uncertain
6 A1 1170 1135   -232 A1   1367  
7 A1 1096 1063   -100 A1   1163  
8 A1 977 948   -142 A1   1090  
9 A1 904 877   -95 A1   972  
10 A1 755 732   -264 A1   996  
11 A1 667 647   -9 A1   656  
12 A2 1107 1074   -20 A2   1094 authors label as uncertain
13 A2 894 867   -43 A2   910  
14 A2 842 817   17 A2   800 authors label as uncertain
15 A2 771 748   -26 A2   774 authors label as uncertain
16 A2 520 504   -32 A2   536  
17 B1 3221 3125   39 B1   3086  
18 B1 1108 1074   -27 B1   1101 authors label as uncertain
19 B1 975 946   185 B1   761 authors label as uncertain
20 B1 742 719   -23 B1   742  
21 B1 611 592   -36 B1   628  
22 B1 496 481   -19 B1   500  
23 B2 3222 3125   40 B2   3085  
24 B2 3197 3101   30 B2   3071  
25 B2 1325 1285   -30 B2   1315  
26 B2 1256 1218   -23 B2   1241  
27 B2 1205 1169   -15 B2   1184  
28 B2 977 948   -27 B2   975 authors label as uncertain
29 B2 848 823   -27 B2   850  
30 B2 805 781   -31 B2   812  
The calculated vibrational frequencies were scaled by 0.9701

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.