return to home page

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

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

MP2=FULL/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3031 13 Ag 3018  
2 Ag 2923 -7 Ag 2930  
3 Ag 1533 -186 Ag 1719  
4 Ag 1457 33 Ag 1424  
5 Ag 1399 33 Ag 1366  
6 Ag 1264 -10 Ag 1274  
7 Ag 999 -5 Ag 1004  
8 Ag 663 -22 Ag 685  
9 Ag 510 -104 Ag 614  
10 Ag 355 -14 Ag 369  
11 Au 2998 8 Au 2990  
12 Au 1462 41 Au 1421  
13 Au 981 -130 Au 1111  
14 Au 341 2 Au 339  
15 Au 115        
16 Au 62 14 Au 48  
17 Bg 2998 20 Bg 2978  
18 Bg 1464 40 Bg 1424  
19 Bg 1052 -57 Bg 1109  
20 Bg 594 56 Bg 538  
21 Bg 115 -125 Bg 240  
22 Bu 3031 20 Bu 3011  
23 Bu 2923 -3 Bu 2926  
24 Bu 1527 -191 Bu 1718  
25 Bu 1461 40 Bu 1421  
26 Bu 1399 46 Bu 1353  
27 Bu 1125 14 Bu 1111  
28 Bu 908 -19 Bu 927  
29 Bu 522 -12 Bu 534  
30 Bu 233 -17 Bu 250  
The calculated vibrational frequencies were scaled by 0.9501

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.