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	hartrees
Energy at 0K	-338.370094
Energy at 298.15K
HF Energy	-338.370094
Nuclear repulsion energy	132.746682

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	3129	3015	36.35	70.69	0.20	0.33
2	A₁	1125	1084	107.43	4.14	0.01	0.02
3	A₁	687	662	13.31	2.32	0.38	0.56
4	E	1393	1342	48.96	3.75	0.75	0.86
4	E	1393	1342	48.95	3.75	0.75	0.86
5	E	1128	1087	323.73	2.20	0.75	0.86
5	E	1128	1087	323.73	2.20	0.75	0.86
6	E	496	478	2.20	1.44	0.75	0.86
6	E	496	478	2.20	1.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
H2	0.000	0.000	1.431
F3	0.000	1.260	-0.129
F4	1.091	-0.630	-0.129
F5	-1.091	-0.630	-0.129

	C1	H2	F3	F4	F5
C1		1.0899	1.3444	1.3444	1.3444
H2	1.0899		2.0048	2.0048	2.0048
F3	1.3444	2.0048		2.1817	2.1817
F4	1.3444	2.0048	2.1817		2.1817
F5	1.3444	2.0048	2.1817	2.1817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.451	H2	C1	F4	110.451
H2	C1	F5	110.451	F3	C1	F4	108.474
F3	C1	F5	108.474	F4	C1	F5	108.474

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

using model chemistry: TPSSh/TZVP

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	0.401
2	H	0.086
3	F	-0.162
4	F	-0.162
5	F	-0.162

	x	y	z	Total
	0.000	0.000	1.686	1.686
CHELPG
AIM
ESP

<r²>	59.242
(<r²>)^1/2	7.697

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

using model chemistry: TPSSh/TZVP

States and conformations

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