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	hartrees
Energy at 0K	-511.688789
Energy at 298.15K
HF Energy	-510.551699
Nuclear repulsion energy	280.982786

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.202	0.000
O2	-1.061	0.322	0.000
F3	-1.535	-1.006	0.000
F4	0.755	1.442	0.000
F5	0.755	-0.429	1.070
F6	0.755	-0.429	-1.070

	C1	O2	F3	F4	F5	F6
C1		1.3863	2.2140	1.3140	1.3162	1.3162
O2	1.3863		1.4099	2.1338	2.2377	2.2377
F3	2.2140	1.4099		3.3523	2.5928	2.5928
F4	1.3140	2.1338	3.3523		2.1557	2.1557
F5	1.3162	2.2377	2.5928	2.1557		2.1394
F6	1.3162	2.2377	2.5928	2.1557	2.1394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.701	O2	C1	F4	104.372
O2	C1	F5	111.758	O2	C1	F6	111.758
F4	C1	F5	110.086	F4	C1	F6	110.086
F5	C1	F6	108.728

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP3/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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All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: MP3/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)