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

B3PW91/6-31G(2df,p)

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 3180 3057   39 Ag   3018  
2 Ag 3060 2941   11 Ag   2930  
3 Ag 1822 1751   32 Ag   1719  
4 Ag 1444 1388   -36 Ag   1424  
5 Ag 1384 1331   -35 Ag   1366  
6 Ag 1286 1236   -38 Ag   1274  
7 Ag 1005 966   -38 Ag   1004  
8 Ag 691 664   -21 Ag   685  
9 Ag 525 504   -110 Ag   614  
10 Ag 358 344   -25 Ag   369  
11 Au 3131 3010   20 Au   2990  
12 Au 1450 1394   -27 Au   1421  
13 Au 946 909   -202 Au   1111  
14 Au 351 337   -2 Au   339  
15 Au 113 109           
16 Au 51 49   1 Au   48  
17 Bg 3131 3010   32 Bg   2978  
18 Bg 1455 1399   -25 Bg   1424  
19 Bg 1067 1026   -83 Bg   1109  
20 Bg 625 601   63 Bg   538  
21 Bg 105 101   -139 Bg   240  
22 Bu 3181 3058   47 Bu   3011  
23 Bu 3059 2941   15 Bu   2926  
24 Bu 1824 1754   36 Bu   1718  
25 Bu 1444 1389   -32 Bu   1421  
26 Bu 1373 1320   -33 Bu   1353  
27 Bu 1131 1087   -24 Bu   1111  
28 Bu 910 875   -52 Bu   927  
29 Bu 536 515   -19 Bu   534  
30 Bu 234 225   -25 Bu   250  
The calculated vibrational frequencies were scaled by 0.9614

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.