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

Compare vibrational frequencies in CCCBDB for CH3SCH2CH3 (Ethane, (methylthio)-)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3040 49 A' 2991  
2 A' 3021 64 A' 2957  
3 A' 2962 42 A' 2920  
4 A' 2953 82 A' 2871  
5 A' 2952 122 A' 2830  
6 A' 1525 64 A' 1461  
7 A' 1505 70 A' 1435  
8 A' 1496 69 A' 1427  
9 A' 1416 39 A' 1377  
10 A' 1366 45 A' 1321  
11 A' 1284 22 A' 1262  
12 A' 1070 10 A' 1060  
13 A' 969   A'    
14 A' 933 -35 A' 968  
15 A' 658 -69 A' 727  
16 A' 624 -30 A' 654  
17 A' 335 -18 A' 353  
18 A' 186 -41 A' 227  
19 A" 3033 42 A" 2991  
20 A" 3019 62 A" 2957  
21 A" 2991 71 A" 2920  
22 A" 1516 67 A" 1449  
23 A" 1493 58 A" 1435  
24 A" 1264 25 A" 1239  
25 A" 1042   A"    
26 A" 968 14 A" 954  
27 A" 793 36 A" 757  
28 A" 232   A"    
29 A" 164   A"    
30 A" 69   A"    
The calculated vibrational frequencies were scaled by 0.9935

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.