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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3083 64 A1 3019  
2 A1 2956 19 A1 2937  
3 A1 1747 16 A1 1731  
4 A1 1379 -56 A1 1435  
5 A1 1295 -69 A1 1364  
6 A1 1024 -42 A1 1066  
7 A1 771 -6 A1 777  
8 A1 365 -20 A1 385  
9 A2 3023 60 A2 2963  
10 A2 1375 -51 A2 1426  
11 A2 824 -53 A2 877  
12 A2 34 -43 A2 77  
13 B1 3029 57 B1 2972  
14 B1 1399 -55 B1 1454  
15 B1 1053 -38 B1 1091  
16 B1 470 -14 B1 484  
17 B1 142 17 B1 125  
18 B2 3082 63 B2 3019  
19 B2 2950 13 B2 2937  
20 B2 1367 -43 B2 1410  
21 B2 1307 -57 B2 1364  
22 B2 1183 -33 B2 1216  
23 B2 839 -52 B2 891  
24 B2 510 -20 B2 530  
The calculated vibrational frequencies were scaled by 0.9942

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.