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

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

LSDA/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3054 36 Ag 3018  
2 Ag 2933 3 Ag 2930  
3 Ag 1751 32 Ag 1719  
4 Ag 1370 -54 Ag 1424  
5 Ag 1331 -35 Ag 1366  
6 Ag 1238 -36 Ag 1274  
7 Ag 958 -46 Ag 1004  
8 Ag 684 -1 Ag 685  
9 Ag 509 -105 Ag 614  
10 Ag 352 -17 Ag 369  
11 Au 2995 5 Au 2990  
12 Au 1362 -59 Au 1421  
13 Au 886 -225 Au 1111  
14 Au 328 -11 Au 339  
15 Au 99        
16 Au 32 -16 Au 48  
17 Bg 2996 18 Bg 2978  
18 Bg 1370 -54 Bg 1424  
19 Bg 1012 -97 Bg 1109  
20 Bg 600 62 Bg 538  
21 Bg 75 -165 Bg 240  
22 Bu 3055 44 Bu 3011  
23 Bu 2933 7 Bu 2926  
24 Bu 1759 41 Bu 1718  
25 Bu 1370 -51 Bu 1421  
26 Bu 1307 -46 Bu 1353  
27 Bu 1101 -10 Bu 1111  
28 Bu 888 -39 Bu 927  
29 Bu 518 -16 Bu 534  
30 Bu 232 -18 Bu 250  
The calculated vibrational frequencies were scaled by 0.9837

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.