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	hartrees
Energy at 0K	-511.335600
Energy at 298.15K
HF Energy	-510.349238
Nuclear repulsion energy	279.508966

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.201	0.000
O2	-1.068	0.330	0.000
F3	-1.519	-0.994	0.000
F4	0.756	1.441	0.000
F5	0.756	-0.437	1.080
F6	0.756	-0.437	-1.080

	C1	O2	F3	F4	F5	F6
C1		1.3749	2.1772	1.3212	1.3344	1.3344
O2	1.3749		1.3988	2.1353	2.2537	2.2537
F3	2.1772	1.3988		3.3324	2.5788	2.5788
F4	1.3212	2.1353	3.3324		2.1671	2.1671
F5	1.3344	2.2537	2.5788	2.1671		2.1609
F6	1.3344	2.2537	2.5788	2.1671	2.1609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.433	O2	C1	F4	104.731
O2	C1	F5	112.569	O2	C1	F6	112.569
F4	C1	F5	109.379	F4	C1	F6	109.379
F5	C1	F6	108.126

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)