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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3068 49 A1 3019  
2 A1 2941 4 A1 2937  
3 A1 1706 -25 A1 1731  
4 A1 1396 -39 A1 1435  
5 A1 1311 -53 A1 1364  
6 A1 1027 -39 A1 1066  
7 A1 771 -6 A1 777  
8 A1 359 -26 A1 385  
9 A2 3024 61 A2 2963  
10 A2 1396 -30 A2 1426  
11 A2 836 -41 A2 877  
12 A2 49 -28 A2 77  
13 B1 3029 57 B1 2972  
14 B1 1417 -37 B1 1454  
15 B1 1058 -33 B1 1091  
16 B1 463 -21 B1 484  
17 B1 148 23 B1 125  
18 B2 3067 48 B2 3019  
19 B2 2937 -0 B2 2937  
20 B2 1388 -22 B2 1410  
21 B2 1328 -36 B2 1364  
22 B2 1190 -26 B2 1216  
23 B2 854 -37 B2 891  
24 B2 505 -25 B2 530  
The calculated vibrational frequencies were scaled by 0.9525

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.