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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3000 -19 A1 3019  
2 A1 2893 -44 A1 2937  
3 A1 1793 62 A1 1731  
4 A1 1424 -11 A1 1435  
5 A1 1364 0 A1 1364  
6 A1 1062 -4 A1 1066  
7 A1 771 -6 A1 777  
8 A1 366 -19 A1 385  
9 A2 2941 -22 A2 2963  
10 A2 1422 -4 A2 1426  
11 A2 867 -10 A2 877  
12 A2 37 -40 A2 77  
13 B1 2949 -23 B1 2972  
14 B1 1445 -9 B1 1454  
15 B1 1103 12 B1 1091  
16 B1 484 0 B1 484  
17 B1 140 15 B1 125  
18 B2 2998 -21 B2 3019  
19 B2 2885 -52 B2 2937  
20 B2 1416 6 B2 1410  
21 B2 1379 15 B2 1364  
22 B2 1216 0 B2 1216  
23 B2 880 -11 B2 891  
24 B2 521 -9 B2 530  
The calculated vibrational frequencies were scaled by 0.9106

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.