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	hartrees
Energy at 0K	-508.308565
Energy at 298.15K	-508.310830
HF Energy	-507.601534
Nuclear repulsion energy	272.089569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1384	1330	229.10
2	A'	1237	1188	339.94
3	A'	977	939	0.83
4	A'	841	808	4.02
5	A'	641	616	16.31
6	A'	559	537	11.44
7	A'	412	396	0.67
8	A'	240	231	1.80
9	A"	1365	1312	321.67
10	A"	584	561	16.86
11	A"	409	393	0.07
12	A"	119	114	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.217	0.000
O2	-1.102	0.354	0.000
F3	-1.537	-1.093	0.000
F4	0.767	1.497	0.000
F5	0.767	-0.432	1.102
F6	0.767	-0.432	-1.102

	C1	O2	F3	F4	F5	F6
C1		1.4301	2.2733	1.3563	1.3545	1.3545
O2	1.4301		1.5107	2.1918	2.3083	2.3083
F3	2.2733	1.5107		3.4671	2.6385	2.6385
F4	1.3563	2.1918	3.4671		2.2219	2.2219
F5	1.3545	2.3083	2.6385	2.2219		2.2046
F6	1.3545	2.3083	2.6385	2.2219	2.2046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	101.214	O2	C1	F4	103.710
O2	C1	F5	111.952	O2	C1	F6	111.952
F4	C1	F5	110.101	F4	C1	F6	110.101
F5	C1	F6	108.936

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)