return to home page

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

Compare vibrational frequencies in CCCBDB for CF2Cl2 (difluorodichloromethane)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1073 -28 A1 1101  
2 A1 557 -110 A1 667  
3 A1 360 -98 A1 458  
4 A1 189 -73 A1 262  
5 A2 242 -80 A2 322  
6 B1 717 -185 B1 902  
7 B1 343 -94 B1 437  
8 B2 1222 63 B2 1159 B1 B2 switched from intensity ref
9 B2 338 -108 B2 446  
The calculated vibrational frequencies were scaled by 0.9252

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.