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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2982 -37 A1 3019  
2 A1 2885 -52 A1 2937  
3 A1 1808 77 A1 1731  
4 A1 1444 9 A1 1435  
5 A1 1381 17 A1 1364  
6 A1 1072 6 A1 1066  
7 A1 764 -13 A1 777  
8 A1 365 -20 A1 385  
9 A2 2924 -39 A2 2963  
10 A2 1443 17 A2 1426  
11 A2 879 2 A2 877  
12 A2 39 -38 A2 77  
13 B1 2933 -39 B1 2972  
14 B1 1463 9 B1 1454  
15 B1 1118 27 B1 1091  
16 B1 485 1 B1 484  
17 B1 136 11 B1 125  
18 B2 2980 -39 B2 3019  
19 B2 2877 -60 B2 2937  
20 B2 1436 26 B2 1410  
21 B2 1390 26 B2 1364  
22 B2 1218 2 B2 1216  
23 B2 881 -10 B2 891  
24 B2 525 -5 B2 530  
The calculated vibrational frequencies were scaled by 0.9103

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.