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

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

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3042 51 A' 2991  
2 A' 3011 54 A' 2957  
3 A' 2950 30 A' 2920  
4 A' 2946 75 A' 2871  
5 A' 2939 109 A' 2830  
6 A' 1486 25 A' 1461  
7 A' 1468 33 A' 1435  
8 A' 1463 36 A' 1427  
9 A' 1391 14 A' 1377  
10 A' 1337 16 A' 1321  
11 A' 1268 6 A' 1262  
12 A' 1059 -1 A' 1060  
13 A' 957   A'    
14 A' 946 -22 A' 968  
15 A' 674 -53 A' 727  
16 A' 630 -24 A' 654  
17 A' 329 -24 A' 353  
18 A' 186 -41 A' 227  
19 A" 3023 32 A" 2991  
20 A" 3016 59 A" 2957  
21 A" 2978 58 A" 2920  
22 A" 1475 26 A" 1449  
23 A" 1450 15 A" 1435  
24 A" 1237 -2 A" 1239  
25 A" 1023   A"    
26 A" 949 -5 A" 954  
27 A" 776 19 A" 757  
28 A" 242   A"    
29 A" 170   A"    
30 A" 72   A"    
The calculated vibrational frequencies were scaled by 0.9919

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.