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

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

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3065 74 A' 2991  
2 A' 3004 47 A' 2957  
3 A' 2956 36 A' 2920  
4 A' 2954 83 A' 2871  
5 A' 2934 104 A' 2830  
6 A' 1490 29 A' 1461  
7 A' 1474 39 A' 1435  
8 A' 1466 39 A' 1427  
9 A' 1409 32 A' 1377  
10 A' 1342 21 A' 1321  
11 A' 1277 15 A' 1262  
12 A' 1069 9 A' 1060  
13 A' 976   A'    
14 A' 956 -12 A' 968  
15 A' 646 -81 A' 727  
16 A' 605 -49 A' 654  
17 A' 323 -30 A' 353  
18 A' 177 -50 A' 227  
19 A" 3047 56 A" 2991  
20 A" 3026 69 A" 2957  
21 A" 3001 81 A" 2920  
22 A" 1480 31 A" 1449  
23 A" 1458 23 A" 1435  
24 A" 1246 7 A" 1239  
25 A" 1027   A"    
26 A" 952 -2 A" 954  
27 A" 786 29 A" 757  
28 A" 229   A"    
29 A" 142   A"    
30 A" 60   A"    
The calculated vibrational frequencies were scaled by 0.962

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.