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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3058 39 A1 3019  
2 A1 2946 9 A1 2937  
3 A1 1725 -6 A1 1731  
4 A1 1450 15 A1 1435  
5 A1 1357 -7 A1 1364  
6 A1 1055 -11 A1 1066  
7 A1 744 -33 A1 777  
8 A1 363 -22 A1 385  
9 A2 2989 26 A2 2963  
10 A2 1446 20 A2 1426  
11 A2 864 -13 A2 877  
12 A2 38 -39 A2 77  
13 B1 2997 25 B1 2972  
14 B1 1467 13 B1 1454  
15 B1 1085 -6 B1 1091  
16 B1 467 -17 B1 484  
17 B1 131 6 B1 125  
18 B2 3057 38 B2 3019  
19 B2 2938 1 B2 2937  
20 B2 1442 32 B2 1410  
21 B2 1355 -9 B2 1364  
22 B2 1188 -28 B2 1216  
23 B2 851 -40 B2 891  
24 B2 509 -21 B2 530  
The calculated vibrational frequencies were scaled by 0.9919

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.