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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3061 63 A1 2998  
2 A1 2955 25 A1 2930  
3 A1 1475 31 A1 1444  
4 A1 1344 13 A1 1331  
5 A1 1023 50 A1 973  
6 A1 621 -74 A1 695  
7 A1 225 -57 A1 282  
8 A2 3051 99 A2 2952  
9 A2 1459 39 A2 1420  
10 A2 926 7 A2 919  
11 A2 157        
12 B1 3047 77 B1 2970  
13 B1 1469 30 B1 1439  
14 B1 959 -14 B1 973  
15 B1 156 -26 B1 182  
16 B2 3062 64 B2 2998  
17 B2 2958 28 B2 2930  
18 B2 1465 21 B2 1444  
19 B2 1318 3 B2 1315  
20 B2 902 -1 B2 903  
21 B2 662 -81 B2 743  
The calculated vibrational frequencies were scaled by 0.9567

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.