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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3049 51 A1 2998  
2 A1 2914 -16 A1 2930  
3 A1 1465 21 A1 1444  
4 A1 1384 53 A1 1331  
5 A1 1042 69 A1 973  
6 A1 633 -62 A1 695  
7 A1 237 -45 A1 282  
8 A2 3036 84 A2 2952  
9 A2 1432 12 A2 1420  
10 A2 947 28 A2 919  
11 A2 115        
12 B1 3032 62 B1 2970  
13 B1 1442 3 B1 1439  
14 B1 984 11 B1 973  
15 B1 146 -36 B1 182  
16 B2 3049 51 B2 2998  
17 B2 2916 -14 B2 2930  
18 B2 1452 8 B2 1444  
19 B2 1359 44 B2 1315  
20 B2 913 10 B2 903  
21 B2 687 -56 B2 743  
The calculated vibrational frequencies were scaled by 0.976

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.