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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' 3082 91 A' 2991  
2 A' 3017 60 A' 2957  
3 A' 2970 50 A' 2920  
4 A' 2968 97 A' 2871  
5 A' 2950 120 A' 2830  
6 A' 1500 39 A' 1461  
7 A' 1481 46 A' 1435  
8 A' 1474 47 A' 1427  
9 A' 1412 35 A' 1377  
10 A' 1339 18 A' 1321  
11 A' 1271 9 A' 1262  
12 A' 1067 7 A' 1060  
13 A' 970   A'    
14 A' 953 -15 A' 968  
15 A' 626 -101 A' 727  
16 A' 587 -67 A' 654  
17 A' 319 -34 A' 353  
18 A' 175 -52 A' 227  
19 A" 3061 70 A" 2991  
20 A" 3041 84 A" 2957  
21 A" 3014 94 A" 2920  
22 A" 1489 40 A" 1449  
23 A" 1466 31 A" 1435  
24 A" 1248 9 A" 1239  
25 A" 1023   A"    
26 A" 948 -6 A" 954  
27 A" 788 31 A" 757  
28 A" 231   A"    
29 A" 144   A"    
30 A" 56   A"    
The calculated vibrational frequencies were scaled by 0.9924

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.