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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

CISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3032 13 A1 3019  
2 A1 2922 -15 A1 2937  
3 A1 1780 49 A1 1731  
4 A1 1446 11 A1 1435  
5 A1 1373 9 A1 1364  
6 A1 1060 -6 A1 1066  
7 A1 773 -4 A1 777  
8 A1 363 -22 A1 385  
9 A2 2979 16 A2 2963  
10 A2 1440 14 A2 1426  
11 A2 874 -3 A2 877  
12 A2 48 -29 A2 77  
13 B1 2985 13 B1 2972  
14 B1 1459 5 B1 1454  
15 B1 1101 10 B1 1091  
16 B1 472 -12 B1 484  
17 B1 129 4 B1 125  
18 B2 3031 12 B2 3019  
19 B2 2916 -21 B2 2937  
20 B2 1439 29 B2 1410  
21 B2 1382 18 B2 1364  
22 B2 1220 4 B2 1216  
23 B2 882 -9 B2 891  
24 B2 515 -15 B2 530  
The calculated vibrational frequencies were scaled by 0.9258

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.