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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3017 26 A' 2991  
2 A' 2959 2 A' 2957  
3 A' 2942 22 A' 2920  
4 A' 2929 58 A' 2871  
5 A' 2903 73 A' 2830  
6 A' 1515 54 A' 1461  
7 A' 1494 59 A' 1435  
8 A' 1488 61 A' 1427  
9 A' 1430 53 A' 1377  
10 A' 1361 40 A' 1321  
11 A' 1292 30 A' 1262  
12 A' 1077 17 A' 1060  
13 A' 970   A'    
14 A' 930 -38 A' 968  
15 A' 638 -89 A' 727  
16 A' 608 -46 A' 654  
17 A' 327 -26 A' 353  
18 A' 179 -48 A' 227  
19 A" 3011 20 A" 2991  
20 A" 3000 43 A" 2957  
21 A" 2964 44 A" 2920  
22 A" 1510 61 A" 1449  
23 A" 1488 53 A" 1435  
24 A" 1272 33 A" 1239  
25 A" 1041   A"    
26 A" 958 4 A" 954  
27 A" 784 27 A" 757  
28 A" 229   A"    
29 A" 142   A"    
30 A" 67   A"    
The calculated vibrational frequencies were scaled by 0.9056

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.