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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3070 72 A1 2998  
2 A1 2939 9 A1 2930  
3 A1 1436 -8 A1 1444  
4 A1 1327 -4 A1 1331  
5 A1 1023 50 A1 973  
6 A1 659 -36 A1 695  
7 A1 233 -49 A1 282  
8 A2 3047 95 A2 2952  
9 A2 1415 -5 A2 1420  
10 A2 926 7 A2 919  
11 A2 168        
12 B1 3039 69 B1 2970  
13 B1 1424 -15 B1 1439  
14 B1 963 -10 B1 973  
15 B1 162 -20 B1 182  
16 B2 3071 73 B2 2998  
17 B2 2944 14 B2 2930  
18 B2 1425 -19 B2 1444  
19 B2 1303 -12 B2 1315  
20 B2 894 -9 B2 903  
21 B2 705 -38 B2 743  
The calculated vibrational frequencies were scaled by 0.9797

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.