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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

B3PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3046 27 A1 3019  
2 A1 2929 -8 A1 2937  
3 A1 1761 30 A1 1731  
4 A1 1428 -7 A1 1435  
5 A1 1343 -21 A1 1364  
6 A1 1044 -22 A1 1066  
7 A1 762 -15 A1 777  
8 A1 359 -26 A1 385  
9 A2 2987 24 A2 2963  
10 A2 1423 -3 A2 1426  
11 A2 852 -25 A2 877  
12 A2 12 -65 A2 77  
13 B1 2993 21 B1 2972  
14 B1 1445 -9 B1 1454  
15 B1 1078 -13 B1 1091  
16 B1 466 -18 B1 484  
17 B1 127 2 B1 125  
18 B2 3045 26 B2 3019  
19 B2 2923 -14 B2 2937  
20 B2 1419 9 B2 1410  
21 B2 1348 -16 B2 1364  
22 B2 1196 -20 B2 1216  
23 B2 856 -35 B2 891  
24 B2 508 -22 B2 530  
The calculated vibrational frequencies were scaled by 0.9567

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.