return to home page

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

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

BLYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3064 46 Ag 3018  
2 Ag 2963 33 Ag 2930  
3 Ag 1693 -26 Ag 1719  
4 Ag 1435 11 Ag 1424  
5 Ag 1359 -7 Ag 1366  
6 Ag 1211 -63 Ag 1274  
7 Ag 981 -23 Ag 1004  
8 Ag 645 -40 Ag 685  
9 Ag 495 -119 Ag 614  
10 Ag 348 -21 Ag 369  
11 Au 3010 20 Au 2990  
12 Au 1434 13 Au 1421  
13 Au 934 -177 Au 1111  
14 Au 332 -7 Au 339  
15 Au 105        
16 Au 50 2 Au 48  
17 Bg 3010 32 Bg 2978  
18 Bg 1439 15 Bg 1424  
19 Bg 1037 -72 Bg 1109  
20 Bg 607 69 Bg 538  
21 Bg 101 -139 Bg 240  
22 Bu 3064 53 Bu 3011  
23 Bu 2963 37 Bu 2926  
24 Bu 1701 -17 Bu 1718  
25 Bu 1437 16 Bu 1421  
26 Bu 1357 4 Bu 1353  
27 Bu 1098 -13 Bu 1111  
28 Bu 871 -56 Bu 927  
29 Bu 527 -7 Bu 534  
30 Bu 231 -19 Bu 250  
The calculated vibrational frequencies were scaled by 0.9975

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.