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	hartrees
Energy at 0K	-338.246779
Energy at 298.15K
HF Energy	-338.246779
Nuclear repulsion energy	133.579640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3000	37.82
2	A₁	1147	1103	100.17
3	A₁	702	675	12.90
4	E	1393	1340	49.07
4	E	1393	1340	49.07
5	E	1163	1119	286.06
5	E	1163	1119	286.06
6	E	507	487	2.05
6	E	507	487	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
H2	0.000	0.000	1.428
F3	0.000	1.252	-0.128
F4	1.084	-0.626	-0.128
F5	-1.084	-0.626	-0.128

	C1	H2	F3	F4	F5
C1		1.0912	1.3352	1.3352	1.3352
H2	1.0912		1.9970	1.9970	1.9970
F3	1.3352	1.9970		2.1681	2.1681
F4	1.3352	1.9970	2.1681		2.1681
F5	1.3352	1.9970	2.1681	2.1681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.370	H2	C1	F4	110.370
H2	C1	F5	110.370	F3	C1	F4	108.558
F3	C1	F5	108.558	F4	C1	F5	108.558

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.463
2	H	0.010
3	F	-0.158
4	F	-0.158
5	F	-0.158

	x	y	z	Total
	0.000	0.000	1.528	1.528
CHELPG
AIM
ESP

<r²>	58.424
(<r²>)^1/2	7.644

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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