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	hartrees
Energy at 0K	-337.929042
Energy at 298.15K
HF Energy	-337.929042
Nuclear repulsion energy	133.626274

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	3144	3023	49.51	69.34	0.21	0.34
2	A₁	1157	1113	114.91	2.91	0.01	0.02
3	A₁	704	677	15.24	1.67	0.48	0.65
4	E	1397	1344	96.81	3.27	0.75	0.86
4	E	1397	1344	96.81	3.27	0.75	0.86
5	E	1199	1153	256.72	3.19	0.75	0.86
5	E	1199	1153	256.72	3.19	0.75	0.86
6	E	511	491	2.70	1.22	0.75	0.86
6	E	511	491	2.70	1.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.338
H2	0.000	0.000	1.438
F3	0.000	1.250	-0.128
F4	1.083	-0.625	-0.128
F5	-1.083	-0.625	-0.128

	C1	H2	F3	F4	F5
C1		1.1005	1.3345	1.3345	1.3345
H2	1.1005		2.0045	2.0045	2.0045
F3	1.3345	2.0045		2.1658	2.1658
F4	1.3345	2.0045	2.1658		2.1658
F5	1.3345	2.0045	2.1658	2.1658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.445	H2	C1	F4	110.445
H2	C1	F5	110.445	F3	C1	F4	108.480
F3	C1	F5	108.480	F4	C1	F5	108.480

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

using model chemistry: PBE1PBE/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	0.489
2	H	0.036
3	F	-0.175
4	F	-0.175
5	F	-0.175

	x	y	z	Total
	0.000	0.000	1.495	1.495
CHELPG
AIM
ESP

<r²>	58.203
(<r²>)^1/2	7.629

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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