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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3002 -16 Ag 3018  
2 Ag 2903 -27 Ag 2930  
3 Ag 1751 32 Ag 1719  
4 Ag 1459 35 Ag 1424  
5 Ag 1426 60 Ag 1366  
6 Ag 1294 20 Ag 1274  
7 Ag 1034 30 Ag 1004  
8 Ag 683 -2 Ag 685  
9 Ag 533 -81 Ag 614  
10 Ag 360 -9 Ag 369  
11 Au 2965 -25 Au 2990  
12 Au 1464 43 Au 1421  
13 Au 1004 -107 Au 1111  
14 Au 366 27 Au 339  
15 Au 110        
16 Au 55 7 Au 48  
17 Bg 2965 -13 Bg 2978  
18 Bg 1467 43 Bg 1424  
19 Bg 1088 -21 Bg 1109  
20 Bg 629 91 Bg 538  
21 Bg 107 -133 Bg 240  
22 Bu 3002 -9 Bu 3011  
23 Bu 2903 -23 Bu 2926  
24 Bu 1723 5 Bu 1718  
25 Bu 1461 40 Bu 1421  
26 Bu 1423 70 Bu 1353  
27 Bu 1144 33 Bu 1111  
28 Bu 929 2 Bu 927  
29 Bu 538 4 Bu 534  
30 Bu 239 -11 Bu 250  
The calculated vibrational frequencies were scaled by 0.9029

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.