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	hartrees
Energy at 0K	-511.392326
Energy at 298.15K	-511.394748
HF Energy	-510.360615
Nuclear repulsion energy	277.482842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1330	1258	311.54
2	A'	1264	1195	359.14
3	A'	983	929	17.10
4	A'	887	839	3.37
5	A'	676	639	14.59
6	A'	577	546	4.94
7	A'	432	409	0.49
8	A'	262	248	1.27
9	A"	1288	1218	381.47
10	A"	603	570	6.00
11	A"	426	403	0.01
12	A"	141	134	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.202	0.000
O2	-1.068	0.340	0.000
F3	-1.548	-1.021	0.000
F4	0.761	1.461	0.000
F5	0.761	-0.439	1.084
F6	0.761	-0.439	-1.084

	C1	O2	F3	F4	F5	F6
C1		1.3960	2.2343	1.3332	1.3334	1.3334
O2	1.3960		1.4436	2.1447	2.2639	2.2639
F3	2.2343	1.4436		3.3900	2.6167	2.6167
F4	1.3332	2.1447	3.3900		2.1868	2.1868
F5	1.3334	2.2639	2.6167	2.1868		2.1671
F6	1.3334	2.2639	2.6167	2.1868	2.1671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.771	O2	C1	F4	103.569
O2	C1	F5	112.066	O2	C1	F6	112.066
F4	C1	F5	110.180	F4	C1	F6	110.180
F5	C1	F6	108.706

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)