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

Compare vibrational frequencies in CCCBDB for CF2Cl2 (difluorodichloromethane)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1080 -21 A1 1101  
2 A1 571 -96 A1 667  
3 A1 373 -85 A1 458  
4 A1 199 -63 A1 262  
5 A2 249 -73 A2 322  
6 B1 764 -138 B1 902  
7 B1 357 -80 B1 437  
8 B2 1224 65 B2 1159 B1 B2 switched from intensity ref
9 B2 348 -98 B2 446  
The calculated vibrational frequencies were scaled by 0.885

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.