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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 3067 48 A1 3019  
2 A1 2935 -2 A1 2937  
3 A1 1552 -179 A1 1731  
4 A1 1448 13 A1 1435  
5 A1 1397 33 A1 1364  
6 A1 1071 5 A1 1066  
7 A1 760 -17 A1 777  
8 A1 353 -32 A1 385  
9 A2 3024 61 A2 2963  
10 A2 1448 22 A2 1426  
11 A2 912 35 A2 877  
12 A2 49 -28 A2 77  
13 B1 3029 57 B1 2972  
14 B1 1462 8 B1 1454  
15 B1 1107 16 B1 1091  
16 B1 459 -25 B1 484  
17 B1 142 17 B1 125  
18 B2 3065 46 B2 3019  
19 B2 2932 -5 B2 2937  
20 B2 1450 40 B2 1410  
21 B2 1392 28 B2 1364  
22 B2 1234 18 B2 1216  
23 B2 908 17 B2 891  
24 B2 495 -35 B2 530  
The calculated vibrational frequencies were scaled by 0.9663

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.