return to home page

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

Compare vibrational frequencies in CCCBDB for CH2F2 (Methane, difluoro-)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2858 -90 A1 2948  
2 A1 1489 -19 A1 1508  
3 A1 1049 -62 A1 1111 intensity of bands 3, 7 and 9 together 333.8
4 A1 440 -88 A1 529  
5 A2 1172 -90 A2 1262  
6 B1 2946 -68 B1 3014  
7 B1 1026 -152 B1 1178 intensity of bands 3, 7 and 9 together 333.8
8 B2 1386 -49 B2 1435  
9 B2 1121 31 B2 1090 intensity of bands 3, 7 and 9 together 333.8
The calculated vibrational frequencies were scaled by 0.8719

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.