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	hartrees
Energy at 0K	-511.456000
Energy at 298.15K	-511.458685
HF Energy	-510.491819
Nuclear repulsion energy	284.056342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1439	1337	355.75
2	A'	1373	1276	404.51
3	A'	1154	1073	45.30
4	A'	968	899	3.95
5	A'	741	688	15.82
6	A'	628	583	6.25
7	A'	473	440	1.08
8	A'	287	266	2.22
9	A"	1388	1290	449.49
10	A"	654	607	9.10
11	A"	465	432	0.00
12	A"	150	139	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.319	0.196	0.000
O2	-1.048	0.312	0.000
F3	-1.528	-0.972	0.000
F4	0.749	1.426	0.000
F5	0.749	-0.432	1.062
F6	0.749	-0.432	-1.062

	C1	O2	F3	F4	F5	F6
C1		1.3719	2.1854	1.3034	1.3059	1.3059
O2	1.3719		1.3710	2.1140	2.2155	2.2155
F3	2.1854	1.3710		3.3070	2.5697	2.5697
F4	1.3034	2.1140	3.3070		2.1400	2.1400
F5	1.3059	2.2155	2.5697	2.1400		2.1230
F6	1.3059	2.2155	2.5697	2.1400	2.1230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.639	O2	C1	F4	104.380
O2	C1	F5	111.635	O2	C1	F6	111.635
F4	C1	F5	110.197	F4	C1	F6	110.197
F5	C1	F6	108.751

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)