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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

QCISD/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 1721 -10 A1 1731  
4 A1 1441 6 A1 1435  
5 A1 1359 -5 A1 1364  
6 A1 1048 -18 A1 1066  
7 A1 764 -13 A1 777  
8 A1 358 -27 A1 385  
9 A2 2993 30 A2 2963  
10 A2 1437 11 A2 1426  
11 A2 866 -11 A2 877  
12 A2 49 -28 A2 77  
13 B1 2998 26 B1 2972  
14 B1 1455 1 B1 1454  
15 B1 1083 -8 B1 1091  
16 B1 460 -24 B1 484  
17 B1 128 3 B1 125  
18 B2 3045 26 B2 3019  
19 B2 2924 -13 B2 2937  
20 B2 1436 26 B2 1410  
21 B2 1365 1 B2 1364  
22 B2 1208 -8 B2 1216  
23 B2 872 -19 B2 891  
24 B2 506 -24 B2 530  
The calculated vibrational frequencies were scaled by 0.9414

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.