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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3062 64 A1 2998  
2 A1 2944 14 A1 2930  
3 A1 1456 12 A1 1444  
4 A1 1344 13 A1 1331  
5 A1 1027 54 A1 973  
6 A1 635 -60 A1 695  
7 A1 230 -52 A1 282  
8 A2 3046 94 A2 2952  
9 A2 1438 18 A2 1420  
10 A2 934 15 A2 919  
11 A2 154        
12 B1 3042 72 B1 2970  
13 B1 1446 7 B1 1439  
14 B1 967 -6 B1 973  
15 B1 151 -31 B1 182  
16 B2 3062 64 B2 2998  
17 B2 2947 17 B2 2930  
18 B2 1447 3 B2 1444  
19 B2 1320 5 B2 1315  
20 B2 902 -1 B2 903  
21 B2 683 -60 B2 743  
The calculated vibrational frequencies were scaled by 0.9537

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.