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	hartrees
Energy at 0K	-338.118793
Energy at 298.15K
HF Energy	-338.118793
Nuclear repulsion energy	131.377773

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	3080	3080	31.26	78.46	0.18	0.30
2	A₁	1075	1075	86.81	6.38	0.02	0.05
3	A₁	654	654	9.78	2.46	0.23	0.38
4	E	1318	1318	30.04	2.06	0.75	0.86
4	E	1318	1318	30.05	2.06	0.75	0.86
5	E	1068	1068	312.56	2.23	0.75	0.86
5	E	1068	1068	312.48	2.23	0.75	0.86
6	E	472	472	1.09	0.97	0.75	0.86
6	E	472	472	1.09	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.344
H2	0.000	0.000	1.446
F3	0.000	1.273	-0.130
F4	1.102	-0.636	-0.130
F5	-1.102	-0.636	-0.130

	C1	H2	F3	F4	F5
C1		1.1013	1.3584	1.3584	1.3584
H2	1.1013		2.0256	2.0256	2.0256
F3	1.3584	2.0256		2.2045	2.2045
F4	1.3584	2.0256	2.2045		2.2045
F5	1.3584	2.0256	2.2045	2.2045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.446	H2	C1	F4	110.446
H2	C1	F5	110.446	F3	C1	F4	108.479
F3	C1	F5	108.479	F4	C1	F5	108.479

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

using model chemistry: B97D3/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	1.414
2	H	-0.345
3	F	-0.356
4	F	-0.356
5	F	-0.356

	x	y	z	Total
	0.000	0.000	1.593	1.593
CHELPG
AIM
ESP

<r²>	60.247
(<r²>)^1/2	7.762

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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