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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3059 41 Ag 3018  
2 Ag 2931 1 Ag 2930  
3 Ag 1516 -203 Ag 1719  
4 Ag 1447 23 Ag 1424  
5 Ag 1402 36 Ag 1366  
6 Ag 1251 -23 Ag 1274  
7 Ag 994 -10 Ag 1004  
8 Ag 654 -31 Ag 685  
9 Ag 506 -108 Ag 614  
10 Ag 347 -22 Ag 369  
11 Au 3024 34 Au 2990  
12 Au 1454 33 Au 1421  
13 Au 984 -127 Au 1111  
14 Au 337 -2 Au 339  
15 Au 105        
16 Au 58 10 Au 48  
17 Bg 3024 46 Bg 2978  
18 Bg 1457 33 Bg 1424  
19 Bg 1063 -46 Bg 1109  
20 Bg 592 54 Bg 538  
21 Bg 104 -136 Bg 240  
22 Bu 3059 48 Bu 3011  
23 Bu 2931 5 Bu 2926  
24 Bu 1509 -209 Bu 1718  
25 Bu 1452 31 Bu 1421  
26 Bu 1401 48 Bu 1353  
27 Bu 1120 9 Bu 1111  
28 Bu 900 -27 Bu 927  
29 Bu 510 -24 Bu 534  
30 Bu 228 -22 Bu 250  
The calculated vibrational frequencies were scaled by 0.9653

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.