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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 3095 3071   53 Ag   3018  
2 Ag 2983 2960   30 Ag   2930  
3 Ag 1711 1697   -22 Ag   1719  
4 Ag 1431 1420   -4 Ag   1424  
5 Ag 1357 1346   -20 Ag   1366  
6 Ag 1229 1219   -55 Ag   1274  
7 Ag 981 973   -31 Ag   1004  
8 Ag 653 648   -37 Ag   685  
9 Ag 499 495   -119 Ag   614  
10 Ag 350 348   -21 Ag   369  
11 Au 3038 3015   25 Au   2990  
12 Au 1435 1424   3 Au   1421  
13 Au 927 920   -191 Au   1111  
14 Au 330 327   -12 Au   339  
15 Au 105 104           
16 Au 50 50   2 Au   48  
17 Bg 3038 3015   37 Bg   2978  
18 Bg 1440 1429   5 Bg   1424  
19 Bg 1032 1024   -85 Bg   1109  
20 Bg 601 597   59 Bg   538  
21 Bg 97 97   -143 Bg   240  
22 Bu 3095 3071   60 Bu   3011  
23 Bu 2983 2960   34 Bu   2926  
24 Bu 1717 1704   -14 Bu   1718  
25 Bu 1432 1421   0 Bu   1421  
26 Bu 1353 1342   -11 Bu   1353  
27 Bu 1100 1091   -20 Bu   1111  
28 Bu 875 868   -59 Bu   927  
29 Bu 523 519   -15 Bu   534  
30 Bu 232 230   -20 Bu   250  
The calculated vibrational frequencies were scaled by 0.9923

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.