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	hartrees
Energy at 0K	-511.742939
Energy at 298.15K	-511.745386
HF Energy	-510.546515
Nuclear repulsion energy	278.503300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	1321	1272
2	A'	1239	1194
3	A'	949	914
4	A'	882	850
5	A'	685	660
6	A'	588	567
7	A'	437	421
8	A'	260	251
9	A"	1282	1235
10	A"	616	594
11	A"	435	419
12	A"	137	132

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.205	0.000
O2	-1.067	0.335	0.000
F3	-1.547	-1.026	0.000
F4	0.760	1.454	0.000
F5	0.760	-0.431	1.077
F6	0.760	-0.431	-1.077

	C1	O2	F3	F4	F5	F6
C1		1.3967	2.2390	1.3237	1.3244	1.3244
O2	1.3967		1.4429	2.1428	2.2550	2.2550
F3	2.2390	1.4429		3.3873	2.6146	2.6146
F4	1.3237	2.1428	3.3873		2.1711	2.1711
F5	1.3244	2.2550	2.6146	2.1711		2.1533
F6	1.3244	2.2550	2.6146	2.1711	2.1533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.073	O2	C1	F4	103.904
O2	C1	F5	111.903	O2	C1	F6	111.903
F4	C1	F5	110.149	F4	C1	F6	110.149
F5	C1	F6	108.766

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD(T)/TZVP

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)/TZVP

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)