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

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

CISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3032 14 Ag 3018  
2 Ag 2932 2 Ag 2930  
3 Ag 1796 77 Ag 1719  
4 Ag 1431 7 Ag 1424  
5 Ag 1385 19 Ag 1366  
6 Ag 1274 0 Ag 1274  
7 Ag 996 -8 Ag 1004  
8 Ag 680 -5 Ag 685  
9 Ag 519 -95 Ag 614  
10 Ag 351 -18 Ag 369  
11 Au 2997 7 Au 2990  
12 Au 1430 9 Au 1421  
13 Au 950 -161 Au 1111  
14 Au 349 10 Au 339  
15 Au 121        
16 Au 52 4 Au 48  
17 Bg 2997 19 Bg 2978  
18 Bg 1434 10 Bg 1424  
19 Bg 1054 -55 Bg 1109  
20 Bg 611 73 Bg 538  
21 Bg 121 -119 Bg 240  
22 Bu 3032 21 Bu 3011  
23 Bu 2931 5 Bu 2926  
24 Bu 1781 63 Bu 1718  
25 Bu 1431 10 Bu 1421  
26 Bu 1373 20 Bu 1353  
27 Bu 1111 0 Bu 1111  
28 Bu 900 -27 Bu 927  
29 Bu 528 -6 Bu 534  
30 Bu 232 -18 Bu 250  
The calculated vibrational frequencies were scaled by 0.9253

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.