return to home page

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

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

CID/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3034 16 Ag 3018  
2 Ag 2935 5 Ag 2930  
3 Ag 1699 -20 Ag 1719  
4 Ag 1466 42 Ag 1424  
5 Ag 1417 51 Ag 1366  
6 Ag 1292 18 Ag 1274  
7 Ag 1024 20 Ag 1004  
8 Ag 682 -3 Ag 685  
9 Ag 528 -86 Ag 614  
10 Ag 359 -10 Ag 369  
11 Au 3000 10 Au 2990  
12 Au 1464 43 Au 1421  
13 Au 995 -116 Au 1111  
14 Au 355 16 Au 339  
15 Au 115        
16 Au 57 9 Au 48  
17 Bg 3000 22 Bg 2978  
18 Bg 1466 42 Bg 1424  
19 Bg 1073 -36 Bg 1109  
20 Bg 611 73 Bg 538  
21 Bg 114 -126 Bg 240  
22 Bu 3035 24 Bu 3011  
23 Bu 2933 7 Bu 2926  
24 Bu 1680 -38 Bu 1718  
25 Bu 1467 46 Bu 1421  
26 Bu 1416 63 Bu 1353  
27 Bu 1140 29 Bu 1111  
28 Bu 927 -0 Bu 927  
29 Bu 536 2 Bu 534  
30 Bu 237 -13 Bu 250  
The calculated vibrational frequencies were scaled by 0.9352

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.