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

Compare vibrational frequencies in CCCBDB for C4H6S (Thiophene, 2,3-dihydro-)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3066 A 3066  
2   -3063 A 3063  
3   -2957 A 2957  
4   -2939 A 2939  
5   -2880 A 2880  
6   -2863 A 2863  
7   -1543 A 1543  
8   -1463 A 1463  
9   -1407 A 1407  
10   -1283 A 1283  
11   -1255 A 1255  
12   -1197 A 1197  
13   -1173 A 1173  
14   -1125 A 1125  
15   -1091 A 1091  
16   -1077 A 1077  
17   -1029 A 1029  
18   -973 A 973  
19   -928 A 928  
20   -887 A 887  
21   -781 A 781  
22   -761 A 761  
23   -687 A 687  
24   -594 A 594  
25   -513 A 513  
26   -393 A 393  
27     A    
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.