Trifluoromethane Molecular
Orbital Calculations
The Highest Occupied Molecular Orbital (HOMO) for trifluoromethane (CHF3) was determined using the Double Zeta Valence (DZV) level of theory.
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The Lowest Unoccupied Molecular Orbital (LUMO) for CHF3 was based off of DZV calculations.
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Th electrostatic potential of CHF3 was mapped; red represents high electrons density and blue represents low electron density.
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The partial atomic charges for carbon, hydrogen, and fluorine in CHF3 were determined based on the DZV level of theory.
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The bond lengths and bond angles for CHF3 were determined based on the DZV geometry optimization.
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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 |
An IR spectrum for CHF3 can be seen by following the link below.
CHF3 IR Spectrum
Table 2: The wavenumbers and the corresponding bending and/or stretching that occurs at the significant peaks on the IR spectra above.2
Wavenumber (1/cm) |
Bond and Motion |
~1150 |
C-F stretching |
~1400 |
Csp3-bending |
~3050 |
Csp3-H stretching |
This shows the bending of the bond between carbon and fluorine.
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The following animation depicts the bending and stretching of the bond between carbon and fluorine.
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The bending of the bond between carbon and hydrogen is shown by clicking on the button below.
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The following animation shows the stretching that occurs at the bond between carbon and hydrogen.
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Table 3: The dipole moments of CHF3 at the different levels of theory.1
Level of Theory |
Dipole Moment (D) |
AM1 |
2.079345 |
6-31G |
2.372354 |
6-21G |
2.106802 |
DZV |
2.554768 |
Theoretical |
1.651 |
REFERENCES:
1. Lide, D. R. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, 1992.
2. NIST: National Institute of Standards and Technology. http://webbook.nist.gov/cgi/cbook.cgi?ID=C75467&Units=SI&Mask=80#IR-Spec (accessed Mar 3, 2013).
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