return to home page

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

Compare vibrational frequencies in CCCBDB for C4H5N (Cyclopropanecarbonitrile)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3120 A' 3120  
2   -3052 A' 3052  
3   -3044 A' 3044  
4   -2264 A' 2264  
5   -1468 A' 1468  
6   -1344 A' 1344  
7   -1195 A' 1195  
8   -1125 A' 1125  
9   -1049 A' 1049  
10   -941 A' 941  
11   -808 A' 808  
12   -736 A' 736  
13   -527 A' 527  
14   -222 A' 222  
15   -3094 A" 3094  
16   -3040 A" 3040  
17   -1442 A" 1442  
18   -1180 A" 1180  
19   -1070 A" 1070  
20   -1088 A" 1088  
21   -880 A" 880  
22   -821 A" 821  
23   -543 A" 543  
24   -222 A" 222  
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.