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

Compare vibrational frequencies in CCCBDB for C5H5N (Pyridine)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3094 A1 3094  
2   -3073 A1 3073  
3   -3030 A1 3030  
4   -1584 A1 1584  
5   -1483 A1 1483  
6   -1218 A1 1218  
7   -1072 A1 1072  
8   -1032 A1 1032  
9   -991 A1 991  
10   -601 A1 601  
11   -980 A2 980  
12   -880 A2 880  
13   -373 A2 373  
14   -1007 B1 1007  
15   -937 B1 937  
16   -744 B1 744  
17   -700 B1 700  
18   -403 B1 403  
19   -3087 B2 3087  
20   -3042 B2 3042  
21   -1581 B2 1581  
22   -1442 B2 1442  
23   -1362 B2 1362  
24   -1227 B2 1227  
25   -1143 B2 1143  
26   -1079 B2 1079  
27   -652 B2 652  
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.