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	hartrees
Energy at 0K	-337.931653
Energy at 298.15K
HF Energy	-337.931653
Nuclear repulsion energy	133.296478

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	3180	3037	29.36	71.49	0.21	0.35
2	A₁	1153	1102	102.53	5.34	0.02	0.05
3	A₁	696	665	14.31	1.62	0.36	0.53
4	E	1394	1332	66.38	3.09	0.75	0.86
4	E	1394	1332	66.37	3.09	0.75	0.86
5	E	1180	1127	307.17	2.55	0.75	0.86
5	E	1180	1127	307.16	2.55	0.75	0.86
6	E	502	479	2.89	1.09	0.75	0.86
6	E	502	479	2.89	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
H2	0.000	0.000	1.432
F3	0.000	1.254	-0.129
F4	1.086	-0.627	-0.129
F5	-1.086	-0.627	-0.129

	C1	H2	F3	F4	F5
C1		1.0923	1.3386	1.3386	1.3386
H2	1.0923		2.0022	2.0022	2.0022
F3	1.3386	2.0022		2.1717	2.1717
F4	1.3386	2.0022	2.1717		2.1717
F5	1.3386	2.0022	2.1717	2.1717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.496	H2	C1	F4	110.496
H2	C1	F5	110.496	F3	C1	F4	108.427
F3	C1	F5	108.427	F4	C1	F5	108.427

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

using model chemistry: PBE1PBE/6-31+G**

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	0.726
2	H	0.153
3	F	-0.293
4	F	-0.293
5	F	-0.293

	x	y	z	Total
	0.000	0.000	1.710	1.710
CHELPG
AIM
ESP

<r²>	58.884
(<r²>)^1/2	7.674

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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