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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' 3082 91 A' 2991  
2 A' 3021 64 A' 2957  
3 A' 2986 66 A' 2920  
4 A' 2983 112 A' 2871  
5 A' 2963 133 A' 2830  
6 A' 1525 64 A' 1461  
7 A' 1499 64 A' 1435  
8 A' 1491 64 A' 1427  
9 A' 1418 41 A' 1377  
10 A' 1339 18 A' 1321  
11 A' 1266 4 A' 1262  
12 A' 1063 3 A' 1060  
13 A' 956   A'    
14 A' 943 -25 A' 968  
15 A' 611 -116 A' 727  
16 A' 588 -66 A' 654  
17 A' 320 -33 A' 353  
18 A' 174 -53 A' 227  
19 A" 3068 77 A" 2991  
20 A" 3052 95 A" 2957  
21 A" 3024 104 A" 2920  
22 A" 1516 67 A" 1449  
23 A" 1493 58 A" 1435  
24 A" 1262 23 A" 1239  
25 A" 1022   A"    
26 A" 941 -13 A" 954  
27 A" 783 26 A" 757  
28 A" 231   A"    
29 A" 143   A"    
30 A" 54   A"    
The calculated vibrational frequencies were scaled by 0.9945

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.