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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3045 26 A1 3019  
2 A1 2934 -3 A1 2937  
3 A1 1755 24 A1 1731  
4 A1 1408 -27 A1 1435  
5 A1 1326 -38 A1 1364  
6 A1 1039 -27 A1 1066  
7 A1 769 -8 A1 777  
8 A1 360 -25 A1 385  
9 A2 2988 25 A2 2963  
10 A2 1403 -23 A2 1426  
11 A2 843 -34 A2 877  
12 A2 24 -53 A2 77  
13 B1 2995 23 B1 2972  
14 B1 1426 -28 B1 1454  
15 B1 1074 -17 B1 1091  
16 B1 470 -14 B1 484  
17 B1 129 4 B1 125  
18 B2 3044 25 B2 3019  
19 B2 2928 -9 B2 2937  
20 B2 1397 -13 B2 1410  
21 B2 1334 -30 B2 1364  
22 B2 1196 -20 B2 1216  
23 B2 853 -38 B2 891  
24 B2 515 -15 B2 530  
The calculated vibrational frequencies were scaled by 0.9592

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.