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	hartrees
Energy at 0K	-512.069129
Energy at 298.15K	-512.063064
HF Energy	-510.354452
Nuclear repulsion energy	284.907685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1498	1411	336.26
2	A'	1437	1354	405.71
3	A'	1213	1143	66.92
4	A'	994	936	3.29
5	A'	757	713	15.68
6	A'	641	604	6.83
7	A'	482	454	1.18
8	A'	294	277	2.09
9	A"	1454	1370	426.74
10	A"	668	630	10.10
11	A"	474	447	0.00
12	A"	149	140	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.204	0.000
O2	-1.067	0.342	0.000
F3	-1.527	-1.025	0.000
F4	0.755	1.460	0.000
F5	0.755	-0.438	1.081
F6	0.755	-0.438	-1.081

	C1	O2	F3	F4	F5	F6
C1		1.3913	2.2161	1.3303	1.3303	1.3303
O2	1.3913		1.4421	2.1372	2.2568	2.2568
F3	2.2161	1.4421		3.3734	2.5920	2.5920
F4	1.3303	2.1372	3.3734		2.1836	2.1836
F5	1.3303	2.2568	2.5920	2.1836		2.1611
F6	1.3303	2.2568	2.5920	2.1836	2.1611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.489	O2	C1	F4	104.797
O2	C1	F5	111.516	O2	C1	F6	111.516
F4	C1	F5	110.079	F4	C1	F6	110.079
F5	C1	F6	108.808

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)