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

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

MP2=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3069 78 A' 2991  
2 A' 3020 63 A' 2957  
3 A' 2979 59 A' 2920  
4 A' 2972 101 A' 2871  
5 A' 2952 122 A' 2830  
6 A' 1531 70 A' 1461  
7 A' 1509 74 A' 1435  
8 A' 1502 75 A' 1427  
9 A' 1432 55 A' 1377  
10 A' 1365 44 A' 1321  
11 A' 1295 33 A' 1262  
12 A' 1069 9 A' 1060  
13 A' 964   A'    
14 A' 946 -22 A' 968  
15 A' 634 -93 A' 727  
16 A' 604 -50 A' 654  
17 A' 326 -27 A' 353  
18 A' 178 -49 A' 227  
19 A" 3063 72 A" 2991  
20 A" 3044 87 A" 2957  
21 A" 3022 102 A" 2920  
22 A" 1525 76 A" 1449  
23 A" 1498 63 A" 1435  
24 A" 1279 40 A" 1239  
25 A" 1040   A"    
26 A" 955 1 A" 954  
27 A" 786 29 A" 757  
28 A" 238   A"    
29 A" 147   A"    
30 A" 66   A"    
The calculated vibrational frequencies were scaled by 0.9548

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.