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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 A 2992 -26 Ag 3018  
2 Ag 2900 -30 Ag 2930  
3 A 2900 1181 Ag 1719  
4 Ag 1441 17 Ag 1424  
5 A 1446 80 Ag 1366  
6 Ag 1283 9 Ag 1274  
7 A 1403 399 Ag 1004  
8 Ag 675 -10 Ag 685  
9 A 1007 393 Ag 614  
10 Ag 349 -20 Ag 369  
11 A 675 -2315 Au 2990  
12 Au 1446 25 Au 1421  
13 A 352 -759 Au 1111  
14 Au 352 13 Au 339  
15 A 122        
16 Au 52 4 Au 48  
17 B 2993 15 Bg 2978  
18 Bg 1449 25 Bg 1424  
19 B 2899 1790 Bg 1109  
20 Bg 613 75 Bg 538  
21 B 1449 1209 Bg 240  
22 Bu 2993 -18 Bu 3011  
23 B 1392 -1534 Bu 2926  
24 Bu 1811 93 Bu 1718  
25 B 1066 -355 Bu 1421  
26 Bu 1392 39 Bu 1353  
27 B 613 -498 Bu 1111  
28 Bu 897 -30 Bu 927  
29 B 230 -304 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.