return to home page

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

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

B1B95/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3053 35 Ag 3018  
2 Ag 2938 8 Ag 2930  
3 Ag 1762 43 Ag 1719  
4 Ag 1407 -17 Ag 1424  
5 Ag 1349 -17 Ag 1366  
6 Ag 1249 -25 Ag 1274  
7 Ag 969 -35 Ag 1004  
8 Ag 668 -17 Ag 685  
9 Ag 504 -110 Ag 614  
10 Ag 338 -31 Ag 369  
11 Au 3005 15 Au 2990  
12 Au 1408 -13 Au 1421  
13 Au 914 -197 Au 1111  
14 Au 328 -11 Au 339  
15 Au 106        
16 Au 60 12 Au 48  
17 Bg 3005 27 Bg 2978  
18 Bg 1413 -11 Bg 1424  
19 Bg 1021 -88 Bg 1109  
20 Bg 591 53 Bg 538  
21 Bg 102 -138 Bg 240  
22 Bu 3054 43 Bu 3011  
23 Bu 2938 12 Bu 2926  
24 Bu 1760 42 Bu 1718  
25 Bu 1408 -13 Bu 1421  
26 Bu 1337 -16 Bu 1353  
27 Bu 1092 -19 Bu 1111  
28 Bu 881 -46 Bu 927  
29 Bu 510 -24 Bu 534  
30 Bu 219 -31 Bu 250  
The calculated vibrational frequencies were scaled by 0.9493

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.