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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3068 77 A' 2991  
2 A' 3019 62 A' 2957  
3 A' 2978 58 A' 2920  
4 A' 2972 101 A' 2871  
5 A' 2951 121 A' 2830  
6 A' 1531 70 A' 1461  
7 A' 1508 73 A' 1435  
8 A' 1502 75 A' 1427  
9 A' 1431 54 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' 945 -23 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" 3043 86 A" 2957  
21 A" 3021 101 A" 2920  
22 A" 1524 75 A" 1449  
23 A" 1497 62 A" 1435  
24 A" 1279 40 A" 1239  
25 A" 1041   A"    
26 A" 955 1 A" 954  
27 A" 786 29 A" 757  
28 A" 237   A"    
29 A" 145   A"    
30 A" 66   A"    
The calculated vibrational frequencies were scaled by 0.9545

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.