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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3014 23 A' 2991  
2 A' 2953 -4 A' 2957  
3 A' 2913 -7 A' 2920  
4 A' 2896 25 A' 2871  
5 A' 2874 44 A' 2830  
6 A' 1497 36 A' 1461  
7 A' 1483 48 A' 1435  
8 A' 1472 45 A' 1427  
9 A' 1423 46 A' 1377  
10 A' 1366 45 A' 1321  
11 A' 1306 44 A' 1262  
12 A' 1086 26 A' 1060  
13 A' 980   A'    
14 A' 976 8 A' 968  
15 A' 681 -46 A' 727  
16 A' 630 -24 A' 654  
17 A' 326 -27 A' 353  
18 A' 182 -45 A' 227  
19 A" 3000 9 A" 2991  
20 A" 2984 27 A" 2957  
21 A" 2959 39 A" 2920  
22 A" 1489 40 A" 1449  
23 A" 1464 29 A" 1435  
24 A" 1259 20 A" 1239  
25 A" 1053   A"    
26 A" 978 24 A" 954  
27 A" 786 29 A" 757  
28 A" 225   A"    
29 A" 142   A"    
30 A" 67   A"    
The calculated vibrational frequencies were scaled by 0.9125

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.