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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3063 72 A' 2991  
2 A' 3011 54 A' 2957  
3 A' 2968 48 A' 2920  
4 A' 2959 88 A' 2871  
5 A' 2943 113 A' 2830  
6 A' 1501 40 A' 1461  
7 A' 1476 41 A' 1435  
8 A' 1468 41 A' 1427  
9 A' 1403 26 A' 1377  
10 A' 1338 17 A' 1321  
11 A' 1265 3 A' 1262  
12 A' 1064 4 A' 1060  
13 A' 963   A'    
14 A' 955 -13 A' 968  
15 A' 645 -82 A' 727  
16 A' 615 -39 A' 654  
17 A' 326 -27 A' 353  
18 A' 175 -52 A' 227  
19 A" 3051 60 A" 2991  
20 A" 3037 80 A" 2957  
21 A" 3011 91 A" 2920  
22 A" 1494 45 A" 1449  
23 A" 1471 36 A" 1435  
24 A" 1253 14 A" 1239  
25 A" 1024   A"    
26 A" 946 -8 A" 954  
27 A" 779 22 A" 757  
28 A" 232   A"    
29 A" 144   A"    
30 A" 58   A"    
The calculated vibrational frequencies were scaled by 0.9612

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.