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

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

MP2=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3057 39 Ag 3018  
2 Ag 2962 32 Ag 2930  
3 Ag 1570 -149 Ag 1719  
4 Ag 1480 56 Ag 1424  
5 Ag 1407 41 Ag 1366  
6 Ag 1210 -64 Ag 1274  
7 Ag 985 -19 Ag 1004  
8 Ag 631 -54 Ag 685  
9 Ag 520 -94 Ag 614  
10 Ag 357 -12 Ag 369  
11 Au 3027 37 Au 2990  
12 Au 1502 81 Au 1421  
13 Au 996 -115 Au 1111  
14 Au 370 31 Au 339  
15 Au 120        
16 Au 70 22 Au 48  
17 Bg 3027 49 Bg 2978  
18 Bg 1505 81 Bg 1424  
19 Bg 1081 -28 Bg 1109  
20 Bg 647 109 Bg 538  
21 Bg 94 -146 Bg 240  
22 Bu 3057 46 Bu 3011  
23 Bu 2962 36 Bu 2926  
24 Bu 1559 -159 Bu 1718  
25 Bu 1484 63 Bu 1421  
26 Bu 1407 54 Bu 1353  
27 Bu 1114 3 Bu 1111  
28 Bu 872 -55 Bu 927  
29 Bu 509 -25 Bu 534  
30 Bu 234 -16 Bu 250  
The calculated vibrational frequencies were scaled by 0.9548

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.