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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3069 78 A' 2991  
2 A' 3029 72 A' 2957  
3 A' 2953 33 A' 2920  
4 A' 2942 71 A' 2871  
5 A' 2935 105 A' 2830  
6 A' 1472 11 A' 1461  
7 A' 1452 17 A' 1435  
8 A' 1445 18 A' 1427  
9 A' 1408 31 A' 1377  
10 A' 1353 32 A' 1321  
11 A' 1300 38 A' 1262  
12 A' 1065 5 A' 1060  
13 A' 977   A'    
14 A' 948 -20 A' 968  
15 A' 661 -66 A' 727  
16 A' 618 -36 A' 654  
17 A' 319 -34 A' 353  
18 A' 176 -51 A' 227  
19 A" 3058 67 A" 2991  
20 A" 3046 89 A" 2957  
21 A" 3022 102 A" 2920  
22 A" 1458 9 A" 1449  
23 A" 1425 -10 A" 1435  
24 A" 1239 0 A" 1239  
25 A" 1034   A"    
26 A" 951 -3 A" 954  
27 A" 784 27 A" 757  
28 A" 233   A"    
29 A" 102   A"    
30 A" 55   A"    
The calculated vibrational frequencies were scaled by 0.9663

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.