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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3062 71 A' 2991  
2 A' 3015 58 A' 2957  
3 A' 2947 27 A' 2920  
4 A' 2936 65 A' 2871  
5 A' 2920 90 A' 2830  
6 A' 1486 25 A' 1461  
7 A' 1466 31 A' 1435  
8 A' 1458 31 A' 1427  
9 A' 1411 34 A' 1377  
10 A' 1362 41 A' 1321  
11 A' 1305 43 A' 1262  
12 A' 1066 6 A' 1060  
13 A' 974   A'    
14 A' 957 -11 A' 968  
15 A' 648 -79 A' 727  
16 A' 611 -43 A' 654  
17 A' 324 -29 A' 353  
18 A' 181 -46 A' 227  
19 A" 3053 62 A" 2991  
20 A" 3032 75 A" 2957  
21 A" 3010 90 A" 2920  
22 A" 1474 25 A" 1449  
23 A" 1446 11 A" 1435  
24 A" 1251 12 A" 1239  
25 A" 1043   A"    
26 A" 963 9 A" 954  
27 A" 790 33 A" 757  
28 A" 237   A"    
29 A" 117   A"    
30 A" 53   A"    
The calculated vibrational frequencies were scaled by 0.9653

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.