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

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

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3024 33 A' 2991  
2 A' 2968 11 A' 2957  
3 A' 2927 7 A' 2920  
4 A' 2913 42 A' 2871  
5 A' 2895 65 A' 2830  
6 A' 1476 15 A' 1461  
7 A' 1467 32 A' 1435  
8 A' 1456 29 A' 1427  
9 A' 1408 31 A' 1377  
10 A' 1353 32 A' 1321  
11 A' 1296 34 A' 1262  
12 A' 1074 14 A' 1060  
13 A' 971   A'    
14 A' 963 -5 A' 968  
15 A' 671 -56 A' 727  
16 A' 624 -30 A' 654  
17 A' 321 -32 A' 353  
18 A' 178 -49 A' 227  
19 A" 3012 21 A" 2991  
20 A" 2997 40 A" 2957  
21 A" 2973 53 A" 2920  
22 A" 1468 19 A" 1449  
23 A" 1448 13 A" 1435  
24 A" 1243 4 A" 1239  
25 A" 1037   A"    
26 A" 965 11 A" 954  
27 A" 779 22 A" 757  
28 A" 222   A"    
29 A" 137   A"    
30 A" 69   A"    
The calculated vibrational frequencies were scaled by 0.9014

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.