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	hartrees
Energy at 0K	-338.281745
Energy at 298.15K
HF Energy	-338.281745
Nuclear repulsion energy	132.149440

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	3147	3147	25.60	76.29	0.18	0.30
2	A₁	1107	1107	87.61	6.95	0.02	0.04
3	A₁	668	668	11.60	2.19	0.21	0.34
4	E	1352	1352	33.53	1.97	0.75	0.86
4	E	1352	1352	33.55	1.97	0.75	0.86
5	E	1113	1113	306.38	1.98	0.75	0.86
5	E	1113	1113	306.34	1.98	0.75	0.86
6	E	481	481	1.79	0.84	0.75	0.86
6	E	481	481	1.79	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.345
H2	0.000	0.000	1.440
F3	0.000	1.265	-0.130
F4	1.095	-0.632	-0.130
F5	-1.095	-0.632	-0.130

	C1	H2	F3	F4	F5
C1		1.0948	1.3510	1.3510	1.3510
H2	1.0948		2.0162	2.0162	2.0162
F3	1.3510	2.0162		2.1903	2.1903
F4	1.3510	2.0162	2.1903		2.1903
F5	1.3510	2.0162	2.1903	2.1903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.611	H2	C1	F4	110.611
H2	C1	F5	110.611	F3	C1	F4	108.308
F3	C1	F5	108.308	F4	C1	F5	108.308

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

using model chemistry: TPSSh/daug-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	2.200
2	H	-0.268
3	F	-0.644
4	F	-0.644
5	F	-0.644

	x	y	z	Total
	0.000	0.000	1.634	1.634
CHELPG
AIM
ESP

<r²>	59.639
(<r²>)^1/2	7.723

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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