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	hartrees
Energy at 0K	-333.446419
Energy at 298.15K
HF Energy	-333.446419
Nuclear repulsion energy	126.858564

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	3061	3061	49.71	42.81	0.35	0.52
2	A₁	1088	1088	34.42	3.65	0.00	0.00
3	A₁	620	620	11.39	1.63	0.55	0.71
4	E	1424	1424	74.13	4.97	0.75	0.86
4	E	1424	1424	74.13	4.97	0.75	0.86
5	E	1175	1175	60.33	4.72	0.75	0.86
5	E	1175	1175	60.33	4.72	0.75	0.86
6	E	431	431	2.11	1.41	0.75	0.86
6	E	431	431	2.11	1.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
H2	0.000	0.000	1.494
F3	0.000	1.320	-0.133
F4	1.143	-0.660	-0.133
F5	-1.143	-0.660	-0.133

	C1	H2	F3	F4	F5
C1		1.1447	1.4051	1.4051	1.4051
H2	1.1447		2.0947	2.0947	2.0947
F3	1.4051	2.0947		2.2860	2.2860
F4	1.4051	2.0947	2.2860		2.2860
F5	1.4051	2.0947	2.2860	2.2860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.058	H2	C1	F4	110.058
H2	C1	F5	110.058	F3	C1	F4	108.878
F3	C1	F5	108.878	F4	C1	F5	108.878

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

using model chemistry: TPSSh/STO-3G

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	0.215
2	H	0.059
3	F	-0.091
4	F	-0.091
5	F	-0.091

	x	y	z	Total
	0.000	0.000	0.762	0.762
CHELPG
AIM
ESP

<r²>	61.773
(<r²>)^1/2	7.860

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

using model chemistry: TPSSh/STO-3G

States and conformations

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