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

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

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3025 34 A' 2991  
2 A' 3021 64 A' 2957  
3 A' 2938 18 A' 2920  
4 A' 2918 47 A' 2871  
5 A' 2914 84 A' 2830  
6 A' 1478 17 A' 1461  
7 A' 1458 23 A' 1435  
8 A' 1448 21 A' 1427  
9 A' 1377 -0 A' 1377  
10 A' 1338 17 A' 1321  
11 A' 1254 -8 A' 1262  
12 A' 1067 7 A' 1060  
13 A' 989   A'    
14 A' 951 -17 A' 968  
15 A' 727 -0 A' 727  
16 A' 677 23 A' 654  
17 A' 346 -7 A' 353  
18 A' 184 -43 A' 227  
19 A" 3019 28 A" 2991  
20 A" 2994 37 A" 2957  
21 A" 2961 41 A" 2920  
22 A" 1467 18 A" 1449  
23 A" 1444 9 A" 1435  
24 A" 1234 -5 A" 1239  
25 A" 1027   A"    
26 A" 958 4 A" 954  
27 A" 785 28 A" 757  
28 A" 242   A"    
29 A" 172   A"    
30 A" 75   A"    
The calculated vibrational frequencies were scaled by 0.982

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.