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

Compare vibrational frequencies in CCCBDB for C4H6S (Thiophene, 2,5-dihydro-)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3065 A1 3065 B1 and B2 switched
2   -2936 A1 2936  
3   -1647 A1 1647  
4   -1451 A1 1451  
5   -1273 A1 1273  
6   -1119 A1 1119  
7   -953 A1 953  
8   -716 A1 716  
9   -506 A1 506  
10   -2903 A2 2903  
11   -1112 A2 1112  
12   -894 A2 894  
13     A2   641 cm-1 dropped as unlikely
14   -383 A2 383  
15   -2936 B1 2936 B1 and B2 switched
16   -1114 B1 1114  
17   -893 B1 893  
18   -669 B1 669  
19     B1    
20   -3065 B2 3065 B1 and B2 switched
21   -2866 B2 2866  
22   -1451 B2 1451  
23   -1343 B2 1343  
24   -1227 B2 1227  
25   -961 B2 961  
26   -824 B2 824  
27   -665 B2 665  
The calculated vibrational frequencies were scaled by 0.936

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.