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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2985 -34 A1 3019  
2 A1 2881 -56 A1 2937  
3 A1 1824 93 A1 1731  
4 A1 1441 6 A1 1435  
5 A1 1381 17 A1 1364  
6 A1 1067 1 A1 1066  
7 A1 763 -14 A1 777  
8 A1 363 -22 A1 385  
9 A2 2927 -36 A2 2963  
10 A2 1439 13 A2 1426  
11 A2 877 -0 A2 877  
12 A2 48 -29 A2 77  
13 B1 2935 -37 B1 2972  
14 B1 1460 6 B1 1454  
15 B1 1111 20 B1 1091  
16 B1 479 -5 B1 484  
17 B1 131 6 B1 125  
18 B2 2984 -35 B2 3019  
19 B2 2874 -63 B2 2937  
20 B2 1434 24 B2 1410  
21 B2 1391 27 B2 1364  
22 B2 1214 -2 B2 1216  
23 B2 882 -9 B2 891  
24 B2 519 -11 B2 530  
The calculated vibrational frequencies were scaled by 0.9026

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.