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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3033 14 A1 3019  
2 A1 2924 -13 A1 2937  
3 A1 1698 -33 A1 1731  
4 A1 1447 12 A1 1435  
5 A1 1366 2 A1 1364  
6 A1 1057 -9 A1 1066  
7 A1 741 -36 A1 777  
8 A1 366 -19 A1 385  
9 A2 2978 15 A2 2963  
10 A2 1455 29 A2 1426  
11 A2 888 11 A2 877  
12 A2 61 -16 A2 77  
13 B1 2985 13 B1 2972  
14 B1 1480 26 B1 1454  
15 B1 1100 9 B1 1091  
16 B1 488 4 B1 484  
17 B1 148 22 B1 125  
18 B2 3032 13 B2 3019  
19 B2 2918 -19 B2 2937  
20 B2 1441 31 B2 1410  
21 B2 1356 -8 B2 1364  
22 B2 1176 -40 B2 1216  
23 B2 864 -27 B2 891  
24 B2 489 -41 B2 530  
The calculated vibrational frequencies were scaled by 0.9496

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.