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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3003 -16 A1 3019  
2 A1 2894 -43 A1 2937  
3 A1 1824 93 A1 1731  
4 A1 1421 -14 A1 1435  
5 A1 1360 -4 A1 1364  
6 A1 1062 -4 A1 1066  
7 A1 770 -7 A1 777  
8 A1 366 -19 A1 385  
9 A2 2949 -14 A2 2963  
10 A2 1421 -5 A2 1426  
11 A2 865 -12 A2 877  
12 A2 42 -35 A2 77  
13 B1 2957 -15 B1 2972  
14 B1 1441 -13 B1 1454  
15 B1 1105 14 B1 1091  
16 B1 482 -2 B1 484  
17 B1 141 16 B1 125  
18 B2 3001 -18 B2 3019  
19 B2 2888 -49 B2 2937  
20 B2 1413 3 B2 1410  
21 B2 1377 13 B2 1364  
22 B2 1213 -3 B2 1216  
23 B2 878 -13 B2 891  
24 B2 523 -7 B2 530  
The calculated vibrational frequencies were scaled by 0.908

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.