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

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

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3026 35 A' 2991  
2 A' 2999 42 A' 2957  
3 A' 2932 12 A' 2920  
4 A' 2928 57 A' 2871  
5 A' 2926 96 A' 2830  
6 A' 1461 -0 A' 1461  
7 A' 1443 8 A' 1435  
8 A' 1437 10 A' 1427  
9 A' 1370 -7 A' 1377  
10 A' 1327 6 A' 1321  
11 A' 1265 3 A' 1262  
12 A' 1060 -0 A' 1060  
13 A' 972   A'    
14 A' 941 -27 A' 968  
15 A' 708 -19 A' 727  
16 A' 660 6 A' 654  
17 A' 334 -19 A' 353  
18 A' 188 -39 A' 227  
19 A" 3008 17 A" 2991  
20 A" 3003 46 A" 2957  
21 A" 2969 49 A" 2920  
22 A" 1451 2 A" 1449  
23 A" 1427 -8 A" 1435  
24 A" 1230 -9 A" 1239  
25 A" 1023   A"    
26 A" 948 -6 A" 954  
27 A" 769 12 A" 757  
28 A" 241   A"    
29 A" 167   A"    
30 A" 73   A"    
The calculated vibrational frequencies were scaled by 0.9627

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.