return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHF3 (Methane, trifluoro-)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.257927
HF Energy-0.257927
Nuclear repulsion energy114.445666
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
0.34508 0.34508 0.19275

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.386
H2 0.000 0.000 1.496
F3 0.000 1.239 -0.141
F4 1.073 -0.619 -0.141
F5 -1.073 -0.619 -0.141

Atom - Atom Distances (Å)
  C1 H2 F3 F4 F5
C11.11031.34611.34611.3461
H21.11032.05292.05292.0529
F31.34612.05292.14562.1456
F41.34612.05292.14562.1456
F51.34612.05292.14562.1456

picture of Methane, trifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 113.037 H2 C1 F4 113.037
H2 C1 F5 113.037 F3 C1 F4 105.681
F3 C1 F5 105.681 F4 C1 F5 105.681
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability