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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3019 A1 3019  
2   -2937 A1 2937  
3   -1731 A1 1731  
4   -1435 A1 1435  
5   -1364 A1 1364  
6   -1066 A1 1066  
7   -777 A1 777  
8   -385 A1 385  
9   -2963 A2 2963  
10   -1426 A2 1426  
11   -877 A2 877  
12   -77 A2 77  
13   -2972 B1 2972  
14   -1454 B1 1454  
15   -1091 B1 1091  
16   -484 B1 484  
17   -125 B1 125  
18   -3019 B2 3019  
19   -2937 B2 2937  
20   -1410 B2 1410  
21   -1364 B2 1364  
22   -1216 B2 1216  
23   -891 B2 891  
24   -530 B2 530  
The calculated vibrational frequencies were scaled by 0.936

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.