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	hartrees
Energy at 0K	-511.988649
Energy at 298.15K	-511.990844
HF Energy	-511.988649
Nuclear repulsion energy	271.851295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	848	811	3.37
2	A'	636	608	14.83
3	A'	544	520	9.36
4	A'	404	387	1.20
5	A'	237	227	1.92
6	A"	1262	1208	354.25
7	A"	568	544	11.81
8	A"	390	373	0.00
9	A"	117	112	0.00
10	A'	1290	1234	245.93
11	A'	1194	1142	337.38
12	A'	972	930	8.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.205	0.000
O2	-1.078	0.350	0.000
F3	-1.590	-1.038	0.000
F4	0.777	1.491	0.000
F5	0.777	-0.450	1.106
F6	0.777	-0.450	-1.106

	C1	O2	F3	F4	F5	F6
C1		1.4104	2.2827	1.3633	1.3632	1.3632
O2	1.4104		1.4795	2.1782	2.3040	2.3040
F3	2.2827	1.4795		3.4641	2.6784	2.6784
F4	1.3633	2.1782	3.4641		2.2342	2.2342
F5	1.3632	2.3040	2.6784	2.2342		2.2128
F6	1.3632	2.3040	2.6784	2.2342	2.2128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.321	O2	C1	F4	103.489
O2	C1	F5	112.324	O2	C1	F6	112.324
F4	C1	F5	110.058	F4	C1	F6	110.058
F5	C1	F6	108.512

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.977
2	O	-0.166
3	F	-0.094
4	F	-0.242
5	F	-0.238
6	F	-0.238

	x	y	z	Total
	0.223	0.118	0.000	0.253
CHELPG
AIM
ESP

	x	y	z
x	2.671	0.700	0.000
y	0.700	3.154	0.000
z	0.000	0.000	1.907

<r²>	125.204
(<r²>)^1/2	11.189

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)