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

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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3020 29 A' 2991  
2 A' 3004 47 A' 2957  
3 A' 2942 22 A' 2920  
4 A' 2937 66 A' 2871  
5 A' 2934 104 A' 2830  
6 A' 1511 50 A' 1461  
7 A' 1493 58 A' 1435  
8 A' 1485 58 A' 1427  
9 A' 1409 32 A' 1377  
10 A' 1365 44 A' 1321  
11 A' 1284 22 A' 1262  
12 A' 1069 9 A' 1060  
13 A' 969   A'    
14 A' 938 -30 A' 968  
15 A' 678 -49 A' 727  
16 A' 641 -13 A' 654  
17 A' 338 -15 A' 353  
18 A' 188 -39 A' 227  
19 A" 3013 22 A" 2991  
20 A" 3002 45 A" 2957  
21 A" 2976 56 A" 2920  
22 A" 1503 54 A" 1449  
23 A" 1481 46 A" 1435  
24 A" 1259 20 A" 1239  
25 A" 1042   A"    
26 A" 968 14 A" 954  
27 A" 789 32 A" 757  
28 A" 231   A"    
29 A" 165   A"    
30 A" 72   A"    
The calculated vibrational frequencies were scaled by 0.962

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.