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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3058 39 A1 3019  
2 A1 2933 -4 A1 2937  
3 A1 1680 -51 A1 1731  
4 A1 1432 -3 A1 1435  
5 A1 1344 -20 A1 1364  
6 A1 1040 -26 A1 1066  
7 A1 762 -15 A1 777  
8 A1 358 -27 A1 385  
9 A2 3009 46 A2 2963  
10 A2 1429 3 A2 1426  
11 A2 857 -20 A2 877  
12 A2 53 -24 A2 77  
13 B1 3015 43 B1 2972  
14 B1 1449 -5 B1 1454  
15 B1 1075 -16 B1 1091  
16 B1 457 -27 B1 484  
17 B1 133 8 B1 125  
18 B2 3057 38 B2 3019  
19 B2 2929 -8 B2 2937  
20 B2 1427 17 B2 1410  
21 B2 1351 -13 B2 1364  
22 B2 1199 -17 B2 1216  
23 B2 865 -26 B2 891  
24 B2 501 -29 B2 530  
The calculated vibrational frequencies were scaled by 0.9365

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.