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	hartrees
Energy at 0K	-338.386141
Energy at 298.15K
HF Energy	-338.386141
Nuclear repulsion energy	133.083876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	1130	1130	94.03	5.91	0.03	0.05
2	?_a	1130	1130	306.38	2.03	0.75	0.86
3	?_a	1130	1130	306.38	2.03	0.75	0.86
4	A₁	3121	3121	26.04	74.06	0.17	0.29
4	A₁	692	692	12.43	2.05	0.22	0.35
5	E	1382	1382	35.94	1.78	0.75	0.86
5	E	1382	1382	35.95	1.78	0.75	0.86
6	E	500	500	1.85	0.78	0.75	0.86
6	E	500	500	1.85	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
H2	0.000	0.000	1.429
F3	0.000	1.256	-0.129
F4	1.088	-0.628	-0.129
F5	-1.088	-0.628	-0.129

	C1	H2	F3	F4	F5
C1		1.0888	1.3409	1.3409	1.3409
H2	1.0888		2.0012	2.0012	2.0012
F3	1.3409	2.0012		2.1759	2.1759
F4	1.3409	2.0012	2.1759		2.1759
F5	1.3409	2.0012	2.1759	2.1759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.467	H2	C1	F4	110.466
H2	C1	F5	110.466	F3	C1	F4	108.458
F3	C1	F5	108.458	F4	C1	F5	108.458

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

using model chemistry: B3LYP/aug-cc-pCVTZ

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	0.541
2	H	0.354
3	F	-0.298
4	F	-0.298
5	F	-0.298

	x	y	z	Total
	0.000	0.000	1.638	1.638
CHELPG
AIM
ESP

<r²>	59.076
(<r²>)^1/2	7.686

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

using model chemistry: B3LYP/aug-cc-pCVTZ

States and conformations

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