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	hartrees
Energy at 0K	-337.818995
Energy at 298.15K
HF Energy	-337.818995
Nuclear repulsion energy	129.995819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3233	3090	31.93	62.60	0.21	0.35
2	A₁	1097	1049	103.79	5.56	0.00	0.00
3	A₁	651	622	21.50	2.44	0.51	0.67
4	E	1398	1337	62.75	4.94	0.75	0.86
4	E	1398	1337	62.75	4.94	0.75	0.86
5	E	1162	1110	225.96	4.22	0.75	0.86
5	E	1162	1110	225.96	4.22	0.75	0.86
6	E	463	443	6.35	1.95	0.75	0.86
6	E	463	443	6.35	1.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.352
H2	0.000	0.000	1.438
F3	0.000	1.287	-0.131
F4	1.115	-0.644	-0.131
F5	-1.115	-0.644	-0.131

	C1	H2	F3	F4	F5
C1		1.0862	1.3749	1.3749	1.3749
H2	1.0862		2.0298	2.0298	2.0298
F3	1.3749	2.0298		2.2293	2.2293
F4	1.3749	2.0298	2.2293		2.2293
F5	1.3749	2.0298	2.2293	2.2293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.583	H2	C1	F4	110.583
H2	C1	F5	110.583	F3	C1	F4	108.337
F3	C1	F5	108.337	F4	C1	F5	108.337

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

using model chemistry: PBE1PBE/6-31G

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	0.663
2	H	0.197
3	F	-0.287
4	F	-0.287
5	F	-0.287

	x	y	z	Total
	0.000	0.000	1.973	1.973
CHELPG
AIM
ESP

<r²>	61.220
(<r²>)^1/2	7.824

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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