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	hartrees
Energy at 0K	-511.380450
Energy at 298.15K	-511.382837
HF Energy	-510.344764
Nuclear repulsion energy	277.629858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1357	1302
2	A'	1278	1226
3	A'	949	910
4	A'	884	848
5	A'	672	645
6	A'	579	555
7	A'	431	413
8	A'	260	249
9	A"	1324	1270
10	A"	606	581
11	A"	425	407
12	A"	136	131

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.206	0.000
O2	-1.070	0.343	0.000
F3	-1.530	-1.038	0.000
F4	0.756	1.465	0.000
F5	0.756	-0.435	1.082
F6	0.756	-0.435	-1.082

	C1	O2	F3	F4	F5	F6
C1		1.3953	2.2284	1.3330	1.3320	1.3320
O2	1.3953		1.4555	2.1443	2.2612	2.2612
F3	2.2284	1.4555		3.3907	2.6009	2.6009
F4	1.3330	2.1443	3.3907		2.1865	2.1865
F5	1.3320	2.2612	2.6009	2.1865		2.1646
F6	1.3320	2.2612	2.6009	2.1865	2.1646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	102.810	O2	C1	F4	103.595
O2	C1	F5	111.990	O2	C1	F6	111.990
F4	C1	F5	110.259	F4	C1	F6	110.259
F5	C1	F6	108.683

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD(T)/6-31G*

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: QCISD(T)/6-31G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)