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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3058 39 A1 3019  
2 A1 2937 -0 A1 2937  
3 A1 1736 5 A1 1731  
4 A1 1426 -9 A1 1435  
5 A1 1331 -33 A1 1364  
6 A1 1039 -27 A1 1066  
7 A1 760 -17 A1 777  
8 A1 361 -24 A1 385  
9 A2 2994 31 A2 2963  
10 A2 1420 -6 A2 1426  
11 A2 843 -34 A2 877  
12 A2 46 -31 A2 77  
13 B1 3000 28 B1 2972  
14 B1 1443 -11 B1 1454  
15 B1 1069 -22 B1 1091  
16 B1 464 -20 B1 484  
17 B1 131 6 B1 125  
18 B2 3056 37 B2 3019  
19 B2 2931 -6 B2 2937  
20 B2 1416 6 B2 1410  
21 B2 1334 -30 B2 1364  
22 B2 1188 -28 B2 1216  
23 B2 846 -45 B2 891  
24 B2 506 -24 B2 530  
The calculated vibrational frequencies were scaled by 0.9835

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.