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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3062 43 A1 3019  
2 A 3013 76 A1 2937  
3 A1 1657 -74 A1 1731  
4 A 1657 222 A1 1435  
5 A1 1345 -19 A1 1364  
6 A 1419 353 A1 1066  
7 A1 767 -10 A1 777  
8 A 1042 657 A1 385  
9 A2 3012 49 A2 2963  
10 A 766 -660 A2 1426  
11 A2 854 -23 A2 877  
12 A 46 -31 A2 77  
13 B1 3018 46 B1 2972  
14 B 3018 1564 B1 1454  
15 B1 1072 -19 B1 1091  
16 B 1439 955 B1 484  
17 B1 119 -6 B1 125  
18 B 1350 -1669 B2 3019  
19 B2 2931 -6 B2 2937  
20 B 1071 -339 B2 1410  
21 B2 1350 -14 B2 1364  
22 B 504 -712 B2 1216  
23 B2 868 -23 B2 891  
24 B 118 -412 B2 530  
The calculated vibrational frequencies were scaled by 0.9406

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.