return to home page

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

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

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3039 21 Ag 3018  
2 Ag 2938 8 Ag 2930  
3 Ag 1723 4 Ag 1719  
4 Ag 1406 -18 Ag 1424  
5 Ag 1347 -19 Ag 1366  
6 Ag 1231 -43 Ag 1274  
7 Ag 979 -25 Ag 1004  
8 Ag 659 -26 Ag 685  
9 Ag 502 -112 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 2989 -1 Au 2990  
12 Au 1409 -12 Au 1421  
13 Au 928 -183 Au 1111  
14 Au 339 -0 Au 339  
15 Au 115        
16 Au 46 -2 Au 48  
17 Bg 2989 11 Bg 2978  
18 Bg 1414 -10 Bg 1424  
19 Bg 1036 -73 Bg 1109  
20 Bg 604 66 Bg 538  
21 Bg 112 -128 Bg 240  
22 Bu 3039 28 Bu 3011  
23 Bu 2938 12 Bu 2926  
24 Bu 1725 7 Bu 1718  
25 Bu 1407 -14 Bu 1421  
26 Bu 1342 -11 Bu 1353  
27 Bu 1096 -15 Bu 1111  
28 Bu 878 -49 Bu 927  
29 Bu 527 -7 Bu 534  
30 Bu 232 -18 Bu 250  
The calculated vibrational frequencies were scaled by 0.9651

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.