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	hartrees
Energy at 0K	-512.070758
Energy at 298.15K	-512.073264
HF Energy	-510.550447
Nuclear repulsion energy	280.590502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	903	865
2	A'	695	665
3	A'	595	570
4	A'	443	425
5	A'	264	253
6	A"	1308	1253
7	A"	621	595
8	A"	440	421
9	A"	142	136
10	A'	1345	1289
11	A'	1268	1215
12	A'	984	942

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.200	0.000
O2	-1.059	0.333	0.000
F3	-1.534	-1.009	0.000
F4	0.754	1.444	0.000
F5	0.754	-0.432	1.070
F6	0.754	-0.432	-1.070

	C1	O2	F3	F4	F5	F6
C1		1.3865	2.2150	1.3167	1.3165	1.3165
O2	1.3865		1.4245	2.1262	2.2404	2.2404
F3	2.2150	1.4245		3.3549	2.5915	2.5915
F4	1.3167	2.1262	3.3549		2.1597	2.1597
F5	1.3165	2.2404	2.5915	2.1597		2.1405
F6	1.3165	2.2404	2.5915	2.1597	2.1405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.983	O2	C1	F4	103.698
O2	C1	F5	111.938	O2	C1	F6	111.938
F4	C1	F5	110.210	F4	C1	F6	110.210
F5	C1	F6	108.776

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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: CCSD(T)=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)