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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 3052 33 A1 3019  
2 A1 2945 8 A1 2937  
3 A1 1734 3 A1 1731  
4 A1 1418 -17 A1 1435  
5 A1 1338 -26 A1 1364  
6 A1 1034 -32 A1 1066  
7 A1 754 -23 A1 777  
8 A1 352 -33 A1 385  
9 A2 2997 34 A2 2963  
10 A2 1416 -10 A2 1426  
11 A2 847 -30 A2 877  
12 A2 15 -62 A2 77  
13 B1 3004 32 B1 2972  
14 B1 1436 -18 B1 1454  
15 B1 1067 -24 B1 1091  
16 B1 465 -19 B1 484  
17 B1 128 2 B1 125  
18 B2 3050 31 B2 3019  
19 B2 2940 3 B2 2937  
20 B2 1409 -1 B2 1410  
21 B2 1349 -15 B2 1364  
22 B2 1187 -29 B2 1216  
23 B2 847 -44 B2 891  
24 B2 498 -32 B2 530  
The calculated vibrational frequencies were scaled by 0.9657

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.