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	hartrees
Energy at 0K	-508.295819
Energy at 298.15K	-508.298129
HF Energy	-507.603489
Nuclear repulsion energy	272.905623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1402	1341	239.93
2	A'	1260	1205	337.38
3	A'	1012	968	1.59
4	A'	856	819	2.84
5	A'	650	622	17.46
6	A'	566	541	11.87
7	A'	418	400	0.76
8	A'	243	233	1.76
9	A"	1380	1320	325.18
10	A"	591	566	17.70
11	A"	415	397	0.09
12	A"	119	114	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.216	0.000
O2	-1.098	0.349	0.000
F3	-1.536	-1.086	0.000
F4	0.766	1.493	0.000
F5	0.766	-0.431	1.100
F6	0.766	-0.431	-1.100

	C1	O2	F3	F4	F5	F6
C1		1.4247	2.2676	1.3525	1.3514	1.3514
O2	1.4247		1.5002	2.1877	2.3006	2.3006
F3	2.2676	1.5002		3.4573	2.6341	2.6341
F4	1.3525	2.1877	3.4573		2.2158	2.2158
F5	1.3514	2.3006	2.6341	2.2158		2.1992
F6	1.3514	2.3006	2.6341	2.2158	2.1992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	101.627	O2	C1	F4	103.923
O2	C1	F5	111.902	O2	C1	F6	111.902
F4	C1	F5	110.064	F4	C1	F6	110.064
F5	C1	F6	108.906

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)