CHF3 Molecular Orbital Calculations

Trifluoromethane Molecular Orbital Calculations

The Highest Occupied Molecular Orbital (HOMO) for Trifluoromethane (CHF₃) was determined using the Double Zeta Valence (DZV) level of theory.

The Lowest Unoccupied Molecular Orbital (LUMO) for CHF₃was based off of DZV calculations.

Th electrostatic potential of CHF₃ was mapped; red represents high electrons density and blue represents low electron density.

The partial atomic charges for carbon, hydrogen, and fluorine in CHF₃ were determined based on the DZV level of theory.

The bond lengths and bond angles for CHF₃ were determined based on the DZV geometry optimization.

The DZV level of theory was chosen for this molecule because it determined the most accurate bond lengths and bond angles.
Table 1: Experimental and literature values for bond lengths and angles for CHF₃.¹

Bond	Bond Length (Å)	Bond Angle (º)
C-H	1.098±0.008	---------------------
C-F	1.332±0.008	108.8

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Dipole Moment:

Level of Theory	Dipole Moment (D)
AM1	2.079345
6-31G	2.372354
6-21G	2.106802
DZV	2.554768
Theoretical	1.651

The best calculated value was the result of the AM1 calculation.
CHF3 IR Spectrum

Wavenumber (1/cm)	Bond
~1150	C-F stretching
~1400	Csp3-bending
~3050	Csp3-H stretching

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 12.2.34 2012-08-09 20:37 on Feb 25, 2013.

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