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	hartrees
Energy at 0K	-337.812763
Energy at 298.15K
HF Energy	-337.658522
Nuclear repulsion energy	129.023545

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	3246	3246	30.10	61.68	0.22	0.36
2	A₁	1075	1075	103.16	6.24	0.00	0.00
3	A₁	638	638	20.83	2.71	0.47	0.64
4	E	1402	1402	58.37	5.33	0.75	0.86
4	E	1402	1402	58.36	5.33	0.75	0.86
5	E	1136	1136	224.70	4.31	0.75	0.86
5	E	1136	1136	224.70	4.31	0.75	0.86
6	E	455	455	6.43	2.11	0.75	0.86
6	E	455	455	6.43	2.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.355
H2	0.000	0.000	1.439
F3	0.000	1.297	-0.132
F4	1.124	-0.649	-0.132
F5	-1.124	-0.649	-0.132

	C1	H2	F3	F4	F5
C1		1.0843	1.3858	1.3858	1.3858
H2	1.0843		2.0379	2.0379	2.0379
F3	1.3858	2.0379		2.2471	2.2471
F4	1.3858	2.0379	2.2471		2.2471
F5	1.3858	2.0379	2.2471	2.2471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.585	H2	C1	F4	110.585
H2	C1	F5	110.585	F3	C1	F4	108.335
F3	C1	F5	108.335	F4	C1	F5	108.335

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

using model chemistry: B2PLYP/6-31G

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	0.715
2	H	0.179
3	F	-0.298
4	F	-0.298
5	F	-0.298

	x	y	z	Total
	0.000	0.000	2.025	2.025
CHELPG
AIM
ESP

<r²>	62.062
(<r²>)^1/2	7.878

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

using model chemistry: B2PLYP/6-31G

States and conformations

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