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	hartrees
Energy at 0K	-338.354983
Energy at 298.15K
HF Energy	-338.354983
Nuclear repulsion energy	131.252464

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	3036	3036	25.54	80.21	0.17	0.29
2	A₁	1070	1070	84.11	6.81	0.03	0.05
3	A₁	656	656	9.80	2.57	0.21	0.35
4	E	1324	1324	25.93	2.02	0.75	0.86
4	E	1324	1324	25.93	2.02	0.75	0.86
5	E	1045	1045	309.96	2.06	0.75	0.86
5	E	1045	1045	309.96	2.06	0.75	0.86
6	E	474	474	0.99	0.91	0.75	0.86
6	E	474	474	0.99	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.345
H2	0.000	0.000	1.441
F3	0.000	1.274	-0.130
F4	1.104	-0.637	-0.130
F5	-1.104	-0.637	-0.130

	C1	H2	F3	F4	F5
C1		1.0955	1.3601	1.3601	1.3601
H2	1.0955		2.0229	2.0229	2.0229
F3	1.3601	2.0229		2.2071	2.2071
F4	1.3601	2.0229	2.2071		2.2071
F5	1.3601	2.0229	2.2071	2.2071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.469	H2	C1	F4	110.469
H2	C1	F5	110.469	F3	C1	F4	108.456
F3	C1	F5	108.456	F4	C1	F5	108.456

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

using model chemistry: BLYP/aug-cc-pCVTZ

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	0.503
2	H	0.348
3	F	-0.284
4	F	-0.284
5	F	-0.284

	x	y	z	Total
	0.000	0.000	1.609	1.609
CHELPG
AIM
ESP

<r²>	60.515
(<r²>)^1/2	7.779

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

using model chemistry: BLYP/aug-cc-pCVTZ

States and conformations

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