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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2022 -253 A1 2275  
2 A1 954 -273 A1 1227  
3 A1 664 -138 A1 802  
4 A1 390 -132 A1 522  
5 E 1140 -74 E 1214  
6 E 510 -108 E 618  
7 E 353 -110 E 463  
8 E 127 -69 E 196  
The calculated vibrational frequencies were scaled by 0.9136

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.