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	hartrees
Energy at 0K	-337.960280
Energy at 298.15K
HF Energy	-337.960280
Nuclear repulsion energy	133.119504

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	3163	3042	25.83	72.14	0.17	0.29
2	A₁	1137	1093	93.65	5.58	0.03	0.05
3	A₁	689	663	13.36	1.86	0.25	0.39
4	E	1363	1311	45.41	1.71	0.75	0.86
4	E	1363	1311	45.42	1.71	0.75	0.86
5	E	1161	1116	292.14	2.30	0.75	0.86
5	E	1161	1116	292.14	2.30	0.75	0.86
6	E	496	477	2.26	0.82	0.75	0.86
6	E	496	477	2.26	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
H2	0.000	0.000	1.438
F3	0.000	1.255	-0.129
F4	1.087	-0.628	-0.129
F5	-1.087	-0.628	-0.129

	C1	H2	F3	F4	F5
C1		1.0973	1.3403	1.3403	1.3403
H2	1.0973		2.0080	2.0080	2.0080
F3	1.3403	2.0080		2.1740	2.1740
F4	1.3403	2.0080	2.1740		2.1740
F5	1.3403	2.0080	2.1740	2.1740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.529	H2	C1	F4	110.529
H2	C1	F5	110.529	F3	C1	F4	108.393
F3	C1	F5	108.393	F4	C1	F5	108.393

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	1.408
2	H	-0.281
3	F	-0.376
4	F	-0.376
5	F	-0.376

	x	y	z	Total
	0.000	0.000	1.627	1.627
CHELPG
AIM
ESP

<r²>	58.961
(<r²>)^1/2	7.679

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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