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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 2992 -26 Ag 3018  
2 Ag 2900 -30 Ag 2930  
3 Ag 1834 115 Ag 1719  
4 Ag 1441 17 Ag 1424  
5 Ag 1403 37 Ag 1366  
6 Ag 1283 9 Ag 1274  
7 Ag 1007 3 Ag 1004  
8 Ag 675 -10 Ag 685  
9 Ag 518 -96 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 2957 -33 Au 2990  
12 Au 1446 25 Au 1421  
13 Au 965 -146 Au 1111  
14 Au 352 13 Au 339  
15 Au 122        
16 Au 52 4 Au 48  
17 Bg 2957 -21 Bg 2978  
18 Bg 1449 25 Bg 1424  
19 Bg 1066 -43 Bg 1109  
20 Bg 613 75 Bg 538  
21 Bg 123 -117 Bg 240  
22 Bu 2993 -18 Bu 3011  
23 Bu 2899 -27 Bu 2926  
24 Bu 1811 93 Bu 1718  
25 Bu 1442 21 Bu 1421  
26 Bu 1392 39 Bu 1353  
27 Bu 1114 3 Bu 1111  
28 Bu 897 -30 Bu 927  
29 Bu 528 -6 Bu 534  
30 Bu 230 -20 Bu 250  
The calculated vibrational frequencies were scaled by 0.8985

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.