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

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

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2995 -23 Ag 3018  
2 A 2995 65 Ag 2930  
3 Ag 1828 109 Ag 1719  
4 A 2959 1535 Ag 1424  
5 Ag 1396 30 Ag 1366  
6 A 2898 1624 Ag 1274  
7 Ag 1005 1 Ag 1004  
8 A 1803 1118 Ag 685  
9 Ag 518 -96 Ag 614  
10 A 1435 1066 Ag 369  
11 Au 2959 -31 Au 2990  
12 A 1430 9 Au 1421  
13 Au 962 -149 Au 1111  
14 A 1384 1045 Au 339  
15 Au 117        
16 A 1113 1065 Au 48  
17 Bg 2959 -19 Bg 2978  
18 A 1005 -419 Bg 1424  
19 Bg 1063 -46 Bg 1109  
20 A 898 360 Bg 538  
21 Bg 117 -123 Bg 240  
22 A 612 -2399 Bu 3011  
23 Bu 2898 -28 Bu 2926  
24 A 518 -1200 Bu 1718  
25 Bu 1430 9 Bu 1421  
26 A 350 -1003 Bu 1353  
27 Bu 1113 2 Bu 1111  
28 A 117 -810 Bu 927  
29 Bu 532 -2 Bu 534  
30 A 42 -208 Bu 250  
The calculated vibrational frequencies were scaled by 0.9042

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.