return to home page

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

Compare vibrational frequencies in CCCBDB for CF3CN (Acetonitrile, trifluoro-)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2275 A1 2275  
2   -1227 A1 1227  
3   -802 A1 802  
4   -522 A1 522  
5   -1214 E 1214  
6   -618 E 618  
7   -463 E 463  
8   -196 E 196  
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.