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

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

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2314 39 A1 2275  
2 A1 1186 -41 A1 1227  
3 A1 1186 384 A1 802  
4 A1 793 271 A1 522  
5 A1 503 -711 E 1214  
6 E 1200 -14 E 1214  
7 E 609 -9 E 618  
8 E 451 -12 E 463  
9 E 189 -7 E 196  
The calculated vibrational frequencies were scaled by 0.9571

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.