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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3067 76 A' 2991  
2 A' 3010 53 A' 2957  
3 A' 2976 56 A' 2920  
4 A' 2969 98 A' 2871  
5 A' 2950 120 A' 2830  
6 A' 1514 53 A' 1461  
7 A' 1489 54 A' 1435  
8 A' 1482 55 A' 1427  
9 A' 1415 38 A' 1377  
10 A' 1343 22 A' 1321  
11 A' 1271 9 A' 1262  
12 A' 1065 5 A' 1060  
13 A' 959   A'    
14 A' 948 -20 A' 968  
15 A' 629 -98 A' 727  
16 A' 602 -52 A' 654  
17 A' 324 -29 A' 353  
18 A' 175 -52 A' 227  
19 A" 3055 64 A" 2991  
20 A" 3040 83 A" 2957  
21 A" 3012 92 A" 2920  
22 A" 1506 57 A" 1449  
23 A" 1483 48 A" 1435  
24 A" 1260 21 A" 1239  
25 A" 1026   A"    
26 A" 945 -9 A" 954  
27 A" 782 25 A" 757  
28 A" 231   A"    
29 A" 143   A"    
30 A" 58   A"    
The calculated vibrational frequencies were scaled by 0.9649

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.