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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3083 92 A' 2991  
2 A' 3032 75 A' 2957  
3 A' 2979 59 A' 2920  
4 A' 2975 104 A' 2871  
5 A' 2962 132 A' 2830  
6 A' 1508 47 A' 1461  
7 A' 1481 46 A' 1435  
8 A' 1472 45 A' 1427  
9 A' 1401 24 A' 1377  
10 A' 1336 15 A' 1321  
11 A' 1259 -3 A' 1262  
12 A' 1064 4 A' 1060  
13 A' 968   A'    
14 A' 954 -14 A' 968  
15 A' 644 -83 A' 727  
16 A' 613 -41 A' 654  
17 A' 327 -26 A' 353  
18 A' 174 -53 A' 227  
19 A" 3067 76 A" 2991  
20 A" 3054 97 A" 2957  
21 A" 3027 107 A" 2920  
22 A" 1499 50 A" 1449  
23 A" 1476 41 A" 1435  
24 A" 1253 14 A" 1239  
25 A" 1021   A"    
26 A" 945 -9 A" 954  
27 A" 780 23 A" 757  
28 A" 235   A"    
29 A" 148   A"    
30 A" 55   A"    
The calculated vibrational frequencies were scaled by 0.9909

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.