return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3070 51 A1 3019  
2 A1 2947 10 A1 2937  
3 A1 1625 -106 A1 1731  
4 A1 1432 -3 A1 1435  
5 A1 1369 5 A1 1364  
6 A1 1053 -13 A1 1066  
7 A1 764 -13 A1 777  
8 A1 356 -29 A1 385  
9 A2 3012 49 A2 2963  
10 A2 1434 8 A2 1426  
11 A2 885 8 A2 877  
12 A2 43 -34 A2 77  
13 B1 3020 48 B1 2972  
14 B1 1451 -3 B1 1454  
15 B1 1090 -1 B1 1091  
16 B1 471 -13 B1 484  
17 B1 130 5 B1 125  
18 B2 3067 48 B2 3019  
19 B2 2942 5 B2 2937  
20 B2 1426 16 B2 1410  
21 B2 1366 2 B2 1364  
22 B2 1222 6 B2 1216  
23 B2 885 -6 B2 891  
24 B2 499 -31 B2 530  
The calculated vibrational frequencies were scaled by 0.9684

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.