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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 3063 44 A1 3019  
2 A1 2947 10 A1 2937  
3 A1 1722 -9 A1 1731  
4 A1 1434 -1 A1 1435  
5 A1 1342 -22 A1 1364  
6 A1 1046 -20 A1 1066  
7 A1 743 -34 A1 777  
8 A1 363 -22 A1 385  
9 A2 2995 32 A2 2963  
10 A2 1433 7 A2 1426  
11 A2 855 -22 A2 877  
12 A2 41 -36 A2 77  
13 B1 3002 30 B1 2972  
14 B1 1454 -0 B1 1454  
15 B1 1076 -15 B1 1091  
16 B1 466 -18 B1 484  
17 B1 131 6 B1 125  
18 B2 3062 43 B2 3019  
19 B2 2940 3 B2 2937  
20 B2 1426 16 B2 1410  
21 B2 1341 -23 B2 1364  
22 B2 1182 -34 B2 1216  
23 B2 845 -46 B2 891  
24 B2 508 -22 B2 530  
The calculated vibrational frequencies were scaled by 0.9923

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.