return to home page

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

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

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3035 44 A' 2991  
2 A' 3006 49 A' 2957  
3 A' 2943 23 A' 2920  
4 A' 2940 69 A' 2871  
5 A' 2938 108 A' 2830  
6 A' 1453 -8 A' 1461  
7 A' 1437 2 A' 1435  
8 A' 1432 5 A' 1427  
9 A' 1363 -14 A' 1377  
10 A' 1313 -8 A' 1321  
11 A' 1246 -16 A' 1262  
12 A' 1047 -13 A' 1060  
13 A' 954   A'    
14 A' 925 -43 A' 968  
15 A' 690 -37 A' 727  
16 A' 647 -7 A' 654  
17 A' 324 -29 A' 353  
18 A' 182 -45 A' 227  
19 A" 3022 31 A" 2991  
20 A" 3016 59 A" 2957  
21 A" 2986 66 A" 2920  
22 A" 1442 -7 A" 1449  
23 A" 1420 -15 A" 1435  
24 A" 1210 -29 A" 1239  
25 A" 999   A"    
26 A" 931 -23 A" 954  
27 A" 752 -5 A" 757  
28 A" 231   A"    
29 A" 162   A"    
30 A" 82   A"    
The calculated vibrational frequencies were scaled by 0.9657

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.