return to home page

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

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

BLYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3044 53 A' 2991  
2 A' 3010 53 A' 2957  
3 A' 2955 35 A' 2920  
4 A' 2951 80 A' 2871  
5 A' 2948 118 A' 2830  
6 A' 1484 23 A' 1461  
7 A' 1463 28 A' 1435  
8 A' 1458 31 A' 1427  
9 A' 1389 12 A' 1377  
10 A' 1336 15 A' 1321  
11 A' 1273 11 A' 1262  
12 A' 1061 1 A' 1060  
13 A' 959   A'    
14 A' 948 -20 A' 968  
15 A' 669 -58 A' 727  
16 A' 628 -26 A' 654  
17 A' 332 -21 A' 353  
18 A' 188 -39 A' 227  
19 A" 3023 32 A" 2991  
20 A" 3019 62 A" 2957  
21 A" 2984 64 A" 2920  
22 A" 1473 24 A" 1449  
23 A" 1447 12 A" 1435  
24 A" 1243 4 A" 1239  
25 A" 1028   A"    
26 A" 953 -1 A" 954  
27 A" 780 23 A" 757  
28 A" 239   A"    
29 A" 167   A"    
30 A" 69   A"    
The calculated vibrational frequencies were scaled by 0.9975

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.