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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 3068 49 A1 3019  
2 A1 2947 10 A1 2937  
3 A1 1638 -93 A1 1731  
4 A1 1461 26 A1 1435  
5 A1 1383 19 A1 1364  
6 A1 1069 3 A1 1066  
7 A1 753 -24 A1 777  
8 A1 372 -13 A1 385  
9 A2 2997 34 A2 2963  
10 A2 1464 38 A2 1426  
11 A2 897 20 A2 877  
12 A2 52 -25 A2 77  
13 B1 3004 32 B1 2972  
14 B1 1482 28 B1 1454  
15 B1 1104 13 B1 1091  
16 B1 475 -9 B1 484  
17 B1 132 7 B1 125  
18 B2 3067 48 B2 3019  
19 B2 2940 3 B2 2937  
20 B2 1457 47 B2 1410  
21 B2 1376 12 B2 1364  
22 B2 1208 -8 B2 1216  
23 B2 882 -9 B2 891  
24 B2 509 -21 B2 530  
The calculated vibrational frequencies were scaled by 0.9924

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.