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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3068 70 A1 2998  
2 A1 2950 20 A1 2930  
3 A1 1459 15 A1 1444  
4 A1 1331 0 A1 1331  
5 A1 1024 51 A1 973  
6 A1 648 -47 A1 695  
7 A1 232 -50 A1 282  
8 A2 3051 99 A2 2952  
9 A2 1440 20 A2 1420  
10 A2 923 4 A2 919  
11 A2 177        
12 B1 3044 74 B1 2970  
13 B1 1451 12 B1 1439  
14 B1 960 -13 B1 973  
15 B1 172 -10 B1 182  
16 B2 3069 71 B2 2998  
17 B2 2955 25 B2 2930  
18 B2 1447 3 B2 1444  
19 B2 1305 -10 B2 1315  
20 B2 899 -4 B2 903  
21 B2 687 -56 B2 743  
The calculated vibrational frequencies were scaled by 0.9836

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.