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	hartrees
Energy at 0K	-512.022065
Energy at 298.15K	-512.024644
HF Energy	-510.553011
Nuclear repulsion energy	281.915502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	927	879	3.24
2	A'	710	673	12.86
3	A'	607	575	4.45
4	A'	453	430	0.52
5	A'	272	258	1.33
6	A"	1334	1265	373.46
7	A"	632	599	5.98
8	A"	448	424	0.00
9	A"	146	139	0.00
10	A'	1377	1305	304.98
11	A'	1303	1236	358.49
12	A'	1051	997	18.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.199	0.000
O2	-1.056	0.326	0.000
F3	-1.530	-0.997	0.000
F4	0.752	1.437	0.000
F5	0.752	-0.431	1.067
F6	0.752	-0.431	-1.067

	C1	O2	F3	F4	F5	F6
C1		1.3814	2.2033	1.3112	1.3122	1.3122
O2	1.3814		1.4053	2.1219	2.2310	2.2310
F3	2.2033	1.4053		3.3367	2.5816	2.5816
F4	1.3112	2.1219	3.3367		2.1517	2.1517
F5	1.3122	2.2310	2.5816	2.1517		2.1333
F6	1.3122	2.2310	2.5816	2.1517	2.1333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.485	O2	C1	F4	103.975
O2	C1	F5	111.815	O2	C1	F6	111.815
F4	C1	F5	110.213	F4	C1	F6	110.213
F5	C1	F6	108.752

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCSD=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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)