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

Compare vibrational frequencies in CCCBDB for CF3I (trifluoroiodomethane)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 955 -125 A1 1080 CF3 s-str
2 A1 614 -128 A1 742 CF3 s-deform
3 A1 264 -22 A1 286 CI str
4 E 992 -195 E 1187 CF3 d-str
5 E 445 -92 E 537 CF3 d-deform
6 E 241 -19 E 260 CI bend
The calculated vibrational frequencies were scaled by 0.9631

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.