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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3062 64 A1 2998  
2 A1 2933 3 A1 2930  
3 A1 1469 25 A1 1444  
4 A1 1377 46 A1 1331  
5 A1 1040 67 A1 973  
6 A1 617 -78 A1 695  
7 A1 239 -43 A1 282  
8 A2 3053 101 A2 2952  
9 A2 1442 22 A2 1420  
10 A2 949 30 A2 919  
11 A2 127        
12 B1 3049 79 B1 2970  
13 B1 1451 12 B1 1439  
14 B1 983 10 B1 973  
15 B1 152 -30 B1 182  
16 B2 3063 65 B2 2998  
17 B2 2937 7 B2 2930  
18 B2 1461 17 B2 1444  
19 B2 1350 35 B2 1315  
20 B2 911 8 B2 903  
21 B2 665 -78 B2 743  
The calculated vibrational frequencies were scaled by 0.9653

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.