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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

CISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3021 23 A1 2998  
2 A1 2932 2 A1 2930  
3 A1 1489 45 A1 1444  
4 A1 1361 30 A1 1331  
5 A1 1026 53 A1 973  
6 A1 598 -97 A1 695  
7 A1 233 -49 A1 282  
8 A2 3015 63 A2 2952  
9 A2 1472 52 A2 1420  
10 A2 934 15 A2 919  
11 A2 156        
12 B1 3013 43 B1 2970  
13 B1 1481 42 B1 1439  
14 B1 962 -11 B1 973  
15 B1 154 -28 B1 182  
16 B2 3022 24 B2 2998  
17 B2 2931 1 B2 2930  
18 B2 1481 37 B2 1444  
19 B2 1337 22 B2 1315  
20 B2 910 7 B2 903  
21 B2 642 -101 B2 743  
The calculated vibrational frequencies were scaled by 0.939

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.