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	hartrees
Energy at 0K	-510.895970
Energy at 298.15K	-510.898067
HF Energy	-510.159768
Nuclear repulsion energy	267.336606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1279	1233	224.85
2	A'	1184	1141	325.24
3	A'	865	834	1.08
4	A'	800	770	1.77
5	A'	611	589	16.97
6	A'	526	507	10.59
7	A'	390	376	0.94
8	A'	232	224	1.92
9	A"	1256	1210	323.52
10	A"	557	536	14.07
11	A"	384	370	0.00
12	A"	119	115	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.218	0.000
O2	-1.103	0.358	0.000
F3	-1.595	-1.095	0.000
F4	0.786	1.521	0.000
F5	0.786	-0.444	1.122
F6	0.786	-0.444	-1.122

	C1	O2	F3	F4	F5	F6
C1		1.4351	2.3261	1.3819	1.3818	1.3818
O2	1.4351		1.5344	2.2182	2.3392	2.3392
F3	2.3261	1.5344		3.5372	2.7113	2.7113
F4	1.3819	2.2182	3.5372		2.2626	2.2626
F5	1.3818	2.3392	2.7113	2.2626		2.2434
F6	1.3818	2.3392	2.7113	2.2626	2.2434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	103.081	O2	C1	F4	103.879
O2	C1	F5	112.269	O2	C1	F6	112.269
F4	C1	F5	109.909	F4	C1	F6	109.909
F5	C1	F6	108.531

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: QCISD/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/6-31G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)