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

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

CCD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3050 32 Ag 3018  
2 Ag 2939 9 Ag 2930  
3 Ag 1750 31 Ag 1719  
4 Ag 1430 6 Ag 1424  
5 Ag 1372 6 Ag 1366  
6 Ag 1272 -2 Ag 1274  
7 Ag 986 -18 Ag 1004  
8 Ag 676 -9 Ag 685  
9 Ag 513 -101 Ag 614  
10 Ag 348 -21 Ag 369  
11 Au 3015 25 Au 2990  
12 Au 1432 11 Au 1421  
13 Au 942 -169 Au 1111  
14 Au 334 -5 Au 339  
15 Au 118        
16 Au 57 9 Au 48  
17 Bg 3015 37 Bg 2978  
18 Bg 1434 10 Bg 1424  
19 Bg 1032 -77 Bg 1109  
20 Bg 589 51 Bg 538  
21 Bg 117 -123 Bg 240  
22 Bu 3050 39 Bu 3011  
23 Bu 2939 13 Bu 2926  
24 Bu 1739 21 Bu 1718  
25 Bu 1430 9 Bu 1421  
26 Bu 1361 8 Bu 1353  
27 Bu 1104 -7 Bu 1111  
28 Bu 894 -33 Bu 927  
29 Bu 518 -16 Bu 534  
30 Bu 229 -21 Bu 250  
The calculated vibrational frequencies were scaled by 0.9376

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.