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	hartrees
Energy at 0K	-511.664296
Energy at 298.15K	-511.666842
HF Energy	-510.381453
Nuclear repulsion energy	282.006445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1395	1319	269.41
2	A'	1305	1233	326.60
3	A'	1033	977	11.11
4	A'	925	874	2.52
5	A'	704	665	12.61
6	A'	603	570	4.45
7	A'	451	426	0.45
8	A'	271	256	1.08
9	A"	1353	1279	325.24
10	A"	625	591	6.34
11	A"	442	418	0.01
12	A"	146	138	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.201	0.000
O2	-1.059	0.328	0.000
F3	-1.515	-1.006	0.000
F4	0.748	1.440	0.000
F5	0.748	-0.430	1.067
F6	0.748	-0.430	-1.067

	C1	O2	F3	F4	F5	F6
C1		1.3846	2.1966	1.3110	1.3115	1.3115
O2	1.3846		1.4104	2.1217	2.2312	2.2312
F3	2.1966	1.4104		3.3328	2.5673	2.5673
F4	1.3110	2.1217	3.3328		2.1534	2.1534
F5	1.3115	2.2312	2.5673	2.1534		2.1334
F6	1.3115	2.2312	2.5673	2.1534	2.1334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.602	O2	C1	F4	103.797
O2	C1	F5	111.670	O2	C1	F6	111.670
F4	C1	F5	110.397	F4	C1	F6	110.397
F5	C1	F6	108.849

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCSD/6-31G(2df,p)

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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HF vs MP2 Bad vib. Calc. vs exp. 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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/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)