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	hartrees
Energy at 0K	-511.451313
Energy at 298.15K	-511.453796
HF Energy	-510.375398
Nuclear repulsion energy	278.835204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1348	1281	342.03
2	A'	1272	1209	389.05
3	A'	973	925	6.08
4	A'	891	847	2.18
5	A'	689	655	13.43
6	A'	592	563	4.56
7	A'	442	420	0.52
8	A'	265	252	1.40
9	A"	1306	1241	418.77
10	A"	617	586	6.44
11	A"	436	414	0.01
12	A"	142	135	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.200	0.000
O2	-1.062	0.341	0.000
F3	-1.545	-1.011	0.000
F4	0.758	1.452	0.000
F5	0.758	-0.439	1.077
F6	0.758	-0.439	-1.077

	C1	O2	F3	F4	F5	F6
C1		1.3908	2.2254	1.3258	1.3263	1.3263
O2	1.3908		1.4363	2.1324	2.2543	2.2543
F3	2.2254	1.4363		3.3725	2.6067	2.6067
F4	1.3258	2.1324	3.3725		2.1758	2.1758
F5	1.3263	2.2543	2.6067	2.1758		2.1547
F6	1.3263	2.2543	2.6067	2.1758	2.1547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.835	O2	C1	F4	103.405
O2	C1	F5	112.112	O2	C1	F6	112.112
F4	C1	F5	110.251	F4	C1	F6	110.251
F5	C1	F6	108.641

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

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

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)