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

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

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3061 70 A' 2991  
2 A' 3009 52 A' 2957  
3 A' 2952 32 A' 2920  
4 A' 2943 72 A' 2871  
5 A' 2926 96 A' 2830  
6 A' 1469 8 A' 1461  
7 A' 1451 16 A' 1435  
8 A' 1445 18 A' 1427  
9 A' 1388 11 A' 1377  
10 A' 1336 15 A' 1321  
11 A' 1268 6 A' 1262  
12 A' 1061 1 A' 1060  
13 A' 977   A'    
14 A' 955 -13 A' 968  
15 A' 648 -79 A' 727  
16 A' 607 -47 A' 654  
17 A' 321 -32 A' 353  
18 A' 180 -47 A' 227  
19 A" 3046 55 A" 2991  
20 A" 3031 74 A" 2957  
21 A" 3005 85 A" 2920  
22 A" 1457 8 A" 1449  
23 A" 1438 3 A" 1435  
24 A" 1228 -11 A" 1239  
25 A" 1021   A"    
26 A" 951 -3 A" 954  
27 A" 778 21 A" 757  
28 A" 227   A"    
29 A" 145   A"    
30 A" 69   A"    
The calculated vibrational frequencies were scaled by 0.9612

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.