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	hartrees
Energy at 0K	-338.216816
Energy at 298.15K
HF Energy	-337.900609
Nuclear repulsion energy	133.451670

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	3170	3041	24.23	70.73	0.16	0.28
2	A₁	1143	1096	93.95	6.42	0.02	0.04
3	A₁	698	670	12.69	2.13	0.20	0.33
4	E	1402	1345	38.82	1.67	0.75	0.86
4	E	1402	1345	38.85	1.67	0.75	0.86
5	E	1151	1104	302.56	2.06	0.75	0.86
5	E	1151	1104	302.58	2.06	0.75	0.86
6	E	505	485	2.08	0.77	0.75	0.86
6	E	505	485	2.08	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
H2	0.000	0.000	1.425
F3	0.000	1.253	-0.128
F4	1.085	-0.626	-0.128
F5	-1.085	-0.626	-0.128

	C1	H2	F3	F4	F5
C1		1.0850	1.3374	1.3374	1.3374
H2	1.0850		1.9958	1.9958	1.9958
F3	1.3374	1.9958		2.1696	2.1696
F4	1.3374	1.9958	2.1696		2.1696
F5	1.3374	1.9958	2.1696	2.1696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.513	H2	C1	F4	110.513
H2	C1	F5	110.513	F3	C1	F4	108.409
F3	C1	F5	108.409	F4	C1	F5	108.409

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	0.566
2	H	0.310
3	F	-0.292
4	F	-0.292
5	F	-0.292

	x	y	z	Total
	0.000	0.000	1.652	1.652
CHELPG
AIM
ESP

<r²>	58.814
(<r²>)^1/2	7.669

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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