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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

PBEPBE/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3070 51 A1 3019  
2 A1 2948 11 A1 2937  
3 A1 1745 14 A1 1731  
4 A1 1402 -33 A1 1435  
5 A1 1308 -56 A1 1364  
6 A1 1030 -36 A1 1066  
7 A1 761 -16 A1 777  
8 A1 358 -27 A1 385  
9 A2 3009 46 A2 2963  
10 A2 1397 -29 A2 1426  
11 A2 831 -46 A2 877  
12 A2 49 -28 A2 77  
13 B1 3015 43 B1 2972  
14 B1 1422 -32 B1 1454  
15 B1 1061 -30 B1 1091  
16 B1 468 -16 B1 484  
17 B1 140 14 B1 125  
18 B2 3069 50 B2 3019  
19 B2 2942 5 B2 2937  
20 B2 1391 -19 B2 1410  
21 B2 1310 -54 B2 1364  
22 B2 1180 -36 B2 1216  
23 B2 837 -54 B2 891  
24 B2 504 -26 B2 530  
The calculated vibrational frequencies were scaled by 0.9897

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.