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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

PBEPBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3064 45 A1 3019  
2 A1 2944 7 A1 2937  
3 A1 1741 10 A1 1731  
4 A1 1429 -6 A1 1435  
5 A1 1334 -30 A1 1364  
6 A1 1041 -25 A1 1066  
7 A1 762 -15 A1 777  
8 A1 361 -24 A1 385  
9 A2 3001 38 A2 2963  
10 A2 1423 -3 A2 1426  
11 A2 846 -31 A2 877  
12 A2 32 -45 A2 77  
13 B1 3007 35 B1 2972  
14 B1 1446 -8 B1 1454  
15 B1 1072 -19 B1 1091  
16 B1 465 -19 B1 484  
17 B1 132 7 B1 125  
18 B2 3064 45 B2 3019  
19 B2 2938 1 B2 2937  
20 B2 1419 9 B2 1410  
21 B2 1337 -27 B2 1364  
22 B2 1191 -25 B2 1216  
23 B2 847 -44 B2 891  
24 B2 507 -23 B2 530  
The calculated vibrational frequencies were scaled by 0.9857

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.