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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3082 84 A1 2998  
2 A1 2983 53 A1 2930  
3 A1 1503 59 A1 1444  
4 A1 1351 20 A1 1331  
5 A1 1028 55 A1 973  
6 A1 586 -109 A1 695  
7 A1 229 -53 A1 282  
8 A2 3073 121 A2 2952  
9 A2 1489 69 A2 1420  
10 A2 926 7 A2 919  
11 A2 167        
12 B1 3069 99 B1 2970  
13 B1 1497 58 B1 1439  
14 B1 959 -14 B1 973  
15 B1 159 -23 B1 182  
16 B2 3083 85 B2 2998  
17 B2 2985 55 B2 2930  
18 B2 1495 51 B2 1444  
19 B2 1325 10 B2 1315  
20 B2 907 4 B2 903  
21 B2 625 -118 B2 743  
The calculated vibrational frequencies were scaled by 0.9945

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.