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Compare vibrational frequencies in CCCBDB for C4H6O2 (2,3-Butanedione)

BLYP/6-31G*

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 Ag 3093 3068   50 Ag   3018  
2 Ag 2985 2960   30 Ag   2930  
3 Ag 1711 1697   -22 Ag   1719  
4 Ag 1448 1436   12 Ag   1424  
5 Ag 1371 1360   -6 Ag   1366  
6 Ag 1232 1222   -52 Ag   1274  
7 Ag 988 980   -24 Ag   1004  
8 Ag 653 648   -37 Ag   685  
9 Ag 499 495   -119 Ag   614  
10 Ag 352 349   -20 Ag   369  
11 Au 3037 3012   22 Au   2990  
12 Au 1451 1439   18 Au   1421  
13 Au 939 931   -180 Au   1111  
14 Au 331 328   -11 Au   339  
15 Au 109 108           
16 Au 55 54   6 Au   48  
17 Bg 3037 3012   34 Bg   2978  
18 Bg 1456 1444   20 Bg   1424  
19 Bg 1041 1033   -76 Bg   1109  
20 Bg 604 599   61 Bg   538  
21 Bg 105 104   -136 Bg   240  
22 Bu 3093 3068   57 Bu   3011  
23 Bu 2985 2961   35 Bu   2926  
24 Bu 1718 1704   -14 Bu   1718  
25 Bu 1449 1438   17 Bu   1421  
26 Bu 1368 1357   4 Bu   1353  
27 Bu 1106 1097   -14 Bu   1111  
28 Bu 878 871   -56 Bu   927  
29 Bu 524 520   -14 Bu   534  
30 Bu 233 231   -19 Bu   250  
The calculated vibrational frequencies were scaled by 0.9919

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.