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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3084 93 A' 2991  
2 A' 3028 71 A' 2957  
3 A' 2963 43 A' 2920  
4 A' 2960 89 A' 2871  
5 A' 2948 118 A' 2830  
6 A' 1483 22 A' 1461  
7 A' 1464 29 A' 1435  
8 A' 1456 29 A' 1427  
9 A' 1396 19 A' 1377  
10 A' 1334 13 A' 1321  
11 A' 1264 2 A' 1262  
12 A' 1070 10 A' 1060  
13 A' 987   A'    
14 A' 953 -15 A' 968  
15 A' 659 -68 A' 727  
16 A' 613 -41 A' 654  
17 A' 324 -29 A' 353  
18 A' 176 -51 A' 227  
19 A" 3060 69 A" 2991  
20 A" 3046 89 A" 2957  
21 A" 3014 94 A" 2920  
22 A" 1472 23 A" 1449  
23 A" 1449 14 A" 1435  
24 A" 1238 -1 A" 1239  
25 A" 1023   A"    
26 A" 951 -3 A" 954  
27 A" 784 27 A" 757  
28 A" 232   A"    
29 A" 143   A"    
30 A" 57   A"    
The calculated vibrational frequencies were scaled by 0.9862

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.