return to home page

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

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

CISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3040 22 Ag 3018  
2 Ag 2940 10 Ag 2930  
3 Ag 1696 -23 Ag 1719  
4 Ag 1469 45 Ag 1424  
5 Ag 1420 54 Ag 1366  
6 Ag 1292 18 Ag 1274  
7 Ag 1026 22 Ag 1004  
8 Ag 682 -3 Ag 685  
9 Ag 528 -86 Ag 614  
10 Ag 359 -10 Ag 369  
11 Au 3006 16 Au 2990  
12 Au 1468 47 Au 1421  
13 Au 996 -115 Au 1111  
14 Au 355 16 Au 339  
15 Au 115        
16 Au 57 9 Au 48  
17 Bg 3006 28 Bg 2978  
18 Bg 1470 46 Bg 1424  
19 Bg 1075 -34 Bg 1109  
20 Bg 612 74 Bg 538  
21 Bg 114 -126 Bg 240  
22 Bu 3040 29 Bu 3011  
23 Bu 2938 12 Bu 2926  
24 Bu 1675 -43 Bu 1718  
25 Bu 1470 49 Bu 1421  
26 Bu 1419 66 Bu 1353  
27 Bu 1142 31 Bu 1111  
28 Bu 927 0 Bu 927  
29 Bu 536 2 Bu 534  
30 Bu 238 -12 Bu 250  
The calculated vibrational frequencies were scaled by 0.9378

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.