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IV.C.1. (XIII.D.1.)

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

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3049 31 Ag 3018  
2 Ag 2943 13 Ag 2930  
3 Ag 1703 -16 Ag 1719  
4 Ag 1423 -1 Ag 1424  
5 Ag 1358 -8 Ag 1366  
6 Ag 1231 -43 Ag 1274  
7 Ag 975 -29 Ag 1004  
8 Ag 651 -34 Ag 685  
9 Ag 495 -119 Ag 614  
10 Ag 340 -29 Ag 369  
11 Au 3002 12 Au 2990  
12 Au 1421 0 Au 1421  
13 Au 929 -182 Au 1111  
14 Au 333 -6 Au 339  
15 Au 105        
16 Au 43 -5 Au 48  
17 Bg 3002 24 Bg 2978  
18 Bg 1426 2 Bg 1424  
19 Bg 1027 -82 Bg 1109  
20 Bg 592 54 Bg 538  
21 Bg 101 -139 Bg 240  
22 Bu 3050 39 Bu 3011  
23 Bu 2943 17 Bu 2926  
24 Bu 1699 -19 Bu 1718  
25 Bu 1424 3 Bu 1421  
26 Bu 1352 -1 Bu 1353  
27 Bu 1088 -23 Bu 1111  
28 Bu 872 -55 Bu 927  
29 Bu 516 -18 Bu 534  
30 Bu 224 -26 Bu 250  
The calculated vibrational frequencies were scaled by 0.9694

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.