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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3013 -5 Ag 3018  
2 Ag 2902 -28 Ag 2930  
3 Ag 1726 7 Ag 1719  
4 Ag 1463 39 Ag 1424  
5 Ag 1424 58 Ag 1366  
6 Ag 1307 33 Ag 1274  
7 Ag 1032 28 Ag 1004  
8 Ag 683 -2 Ag 685  
9 Ag 527 -87 Ag 614  
10 Ag 350 -19 Ag 369  
11 Au 2982 -8 Au 2990  
12 Au 1462 41 Au 1421  
13 Au 1009 -102 Au 1111  
14 Au 361 22 Au 339  
15 Au 107        
16 Au 39 -9 Au 48  
17 Bg 2981 3 Bg 2978  
18 Bg 1464 40 Bg 1424  
19 Bg 1093 -16 Bg 1109  
20 Bg 620 82 Bg 538  
21 Bg 103 -137 Bg 240  
22 Bu 3013 2 Bu 3011  
23 Bu 2901 -25 Bu 2926  
24 Bu 1689 -29 Bu 1718  
25 Bu 1465 44 Bu 1421  
26 Bu 1421 68 Bu 1353  
27 Bu 1140 29 Bu 1111  
28 Bu 928 1 Bu 927  
29 Bu 528 -6 Bu 534  
30 Bu 231 -19 Bu 250  
The calculated vibrational frequencies were scaled by 0.9125

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.