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	hartrees
Energy at 0K	-511.574467
Energy at 298.15K	-511.576882
HF Energy	-510.410637
Nuclear repulsion energy	277.407674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1281	1242	306.95
2	A'	1224	1186	333.19
3	A'	964	935	11.19
4	A'	868	842	2.45
5	A'	667	646	12.66
6	A'	570	552	3.47
7	A'	429	415	0.42
8	A'	262	254	0.95
9	A"	1236	1198	362.75
10	A"	593	574	4.22
11	A"	420	407	0.00
12	A"	150	145	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.200	0.000
O2	-1.069	0.345	0.000
F3	-1.544	-1.015	0.000
F4	0.760	1.461	0.000
F5	0.760	-0.443	1.085
F6	0.760	-0.443	-1.085

	C1	O2	F3	F4	F5	F6
C1		1.3963	2.2246	1.3361	1.3359	1.3359
O2	1.3963		1.4406	2.1431	2.2682	2.2682
F3	2.2246	1.4406		3.3825	2.6101	2.6101
F4	1.3361	2.1431	3.3825		2.1918	2.1918
F5	1.3359	2.2682	2.6101	2.1918		2.1698
F6	1.3359	2.2682	2.6101	2.1918	2.1698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.271	O2	C1	F4	103.293
O2	C1	F5	112.213	O2	C1	F6	112.213
F4	C1	F5	110.221	F4	C1	F6	110.221
F5	C1	F6	108.603

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)