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

HF/LANL2DZ

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 3349 3014   -4 Ag   3018  
2 Ag 3229 2906   -24 Ag   2930  
3 Ag 1914 1722   3 Ag   1719  
4 Ag 1615 1453   29 Ag   1424  
5 Ag 1571 1414   48 Ag   1366  
6 Ag 1430 1287   13 Ag   1274  
7 Ag 1136 1023   19 Ag   1004  
8 Ag 752 676   -9 Ag   685  
9 Ag 583 525   -89 Ag   614  
10 Ag 389 350   -19 Ag   369  
11 Au 3312 2981   -9 Au   2990  
12 Au 1618 1456   35 Au   1421  
13 Au 1111 1000   -111 Au   1111  
14 Au 404 364   25 Au   339  
15 Au 123 111           
16 Au 56 50   2 Au   48  
17 Bg 3312 2980   2 Bg   2978  
18 Bg 1621 1459   35 Bg   1424  
19 Bg 1209 1088   -21 Bg   1109  
20 Bg 698 628   90 Bg   538  
21 Bg 120 108   -132 Bg   240  
22 Bu 3350 3015   4 Bu   3011  
23 Bu 3228 2905   -21 Bu   2926  
24 Bu 1875 1688   -30 Bu   1718  
25 Bu 1617 1455   34 Bu   1421  
26 Bu 1568 1411   58 Bu   1353  
27 Bu 1260 1134   23 Bu   1111  
28 Bu 1021 919   -8 Bu   927  
29 Bu 585 527   -7 Bu   534  
30 Bu 259 233   -17 Bu   250  
The calculated vibrational frequencies were scaled by 0.8999

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.