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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3050 31 A1 3019  
2 A1 2930 -7 A1 2937  
3 A1 1692 -39 A1 1731  
4 A1 1446 11 A1 1435  
5 A1 1361 -3 A1 1364  
6 A1 1051 -15 A1 1066  
7 A1 769 -8 A1 777  
8 A1 363 -22 A1 385  
9 A2 3001 38 A2 2963  
10 A2 1441 15 A2 1426  
11 A2 870 -7 A2 877  
12 A2 57 -20 A2 77  
13 B1 3007 35 B1 2972  
14 B1 1460 6 B1 1454  
15 B1 1090 -1 B1 1091  
16 B1 465 -19 B1 484  
17 B1 134 8 B1 125  
18 B2 3049 30 B2 3019  
19 B2 2926 -11 B2 2937  
20 B2 1440 30 B2 1410  
21 B2 1366 2 B2 1364  
22 B2 1213 -3 B2 1216  
23 B2 875 -16 B2 891  
24 B2 507 -23 B2 530  
The calculated vibrational frequencies were scaled by 0.9422

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.