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

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

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3064 73 A' 2991  
2 A' 3009 52 A' 2957  
3 A' 2950 30 A' 2920  
4 A' 2947 76 A' 2871  
5 A' 2930 100 A' 2830  
6 A' 1481 20 A' 1461  
7 A' 1464 29 A' 1435  
8 A' 1456 29 A' 1427  
9 A' 1400 23 A' 1377  
10 A' 1340 19 A' 1321  
11 A' 1273 11 A' 1262  
12 A' 1070 10 A' 1060  
13 A' 985   A'    
14 A' 957 -11 A' 968  
15 A' 664 -63 A' 727  
16 A' 619 -35 A' 654  
17 A' 324 -29 A' 353  
18 A' 178 -49 A' 227  
19 A" 3045 54 A" 2991  
20 A" 3028 71 A" 2957  
21 A" 3001 81 A" 2920  
22 A" 1471 22 A" 1449  
23 A" 1449 14 A" 1435  
24 A" 1241 2 A" 1239  
25 A" 1028   A"    
26 A" 954 0 A" 954  
27 A" 784 27 A" 757  
28 A" 230   A"    
29 A" 144   A"    
30 A" 61   A"    
The calculated vibrational frequencies were scaled by 0.9577

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.