return to home page

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

Compare vibrational frequencies in CCCBDB for BrF5 (bromine pentafluoride)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 489 -194 A1 683  
2 A1 403 -184 A1 587  
3 A1 246 -123 A1 369  
4 B1 215 -97 B1 312 B1 & B2 swtiched
5 B2 404 -131 B2 535 B1 & B2 swtiched
6 B2 147 -134 B2 281 B1 & B2 swtiched
7 E 581 -63 E 644  
8 E 274 -141 E 415  
9 E 170 -67 E 237  
The calculated vibrational frequencies were scaled by 0.976

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.