return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3052 33 A1 3019  
2 A1 2942 5 A1 2937  
3 A1 1700 -31 A1 1731  
4 A1 1457 22 A1 1435  
5 A1 1374 10 A1 1364  
6 A1 1063 -3 A1 1066  
7 A1 741 -36 A1 777  
8 A1 369 -16 A1 385  
9 A2 2995 32 A2 2963  
10 A2 1465 39 A2 1426  
11 A2 893 16 A2 877  
12 A2 61 -16 A2 77  
13 B1 3002 30 B1 2972  
14 B1 1490 36 B1 1454  
15 B1 1106 15 B1 1091  
16 B1 492 8 B1 484  
17 B1 148 23 B1 125  
18 B2 3051 32 B2 3019  
19 B2 2936 -1 B2 2937  
20 B2 1452 42 B2 1410  
21 B2 1364 0 B2 1364  
22 B2 1180 -36 B2 1216  
23 B2 866 -25 B2 891  
24 B2 492 -38 B2 530  
The calculated vibrational frequencies were scaled by 0.9612

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.