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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3060 41 A1 3019  
2 A1 2935 -2 A1 2937  
3 A1 1677 -54 A1 1731  
4 A1 1421 -14 A1 1435  
5 A1 1349 -15 A1 1364  
6 A1 1046 -20 A1 1066  
7 A1 769 -8 A1 777  
8 A1 354 -31 A1 385  
9 A2 3019 56 A2 2963  
10 A2 1419 -7 A2 1426  
11 A2 866 -11 A2 877  
12 A2 39 -38 A2 77  
13 B1 3024 52 B1 2972  
14 B1 1438 -16 B1 1454  
15 B1 1076 -15 B1 1091  
16 B1 461 -23 B1 484  
17 B1 138 13 B1 125  
18 B2 3059 40 B2 3019  
19 B2 2933 -4 B2 2937  
20 B2 1414 4 B2 1410  
21 B2 1365 1 B2 1364  
22 B2 1206 -10 B2 1216  
23 B2 870 -21 B2 891  
24 B2 497 -33 B2 530  
The calculated vibrational frequencies were scaled by 0.9494

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.