return to home page

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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

MP2=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3070 72 A1 2998  
2 A1 2971 41 A1 2930  
3 A1 1512 68 A1 1444  
4 A1 1378 47 A1 1331  
5 A1 1032 59 A1 973  
6 A1 601 -94 A1 695  
7 A1 234 -48 A1 282  
8 A2 3065 113 A2 2952  
9 A2 1494 74 A2 1420  
10 A2 943 24 A2 919  
11 A2 163        
12 B1 3061 91 B1 2970  
13 B1 1503 64 B1 1439  
14 B1 972 -1 B1 973  
15 B1 160 -22 B1 182  
16 B2 3071 73 B2 2998  
17 B2 2974 44 B2 2930  
18 B2 1504 60 B2 1444  
19 B2 1353 38 B2 1315  
20 B2 918 15 B2 903  
21 B2 646 -97 B2 743  
The calculated vibrational frequencies were scaled by 0.9548

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.