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	hartrees
Energy at 0K	-512.272658
Energy at 298.15K	-512.275123
HF Energy	-512.272658
Nuclear repulsion energy	280.472351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	908	871	4.81
2	A'	694	666	12.51
3	A'	590	566	3.96
4	A'	444	426	0.71
5	A'	263	253	1.71
6	A"	1280	1228	424.48
7	A"	614	589	5.36
8	A"	436	418	0.01
9	A"	135	129	0.00
10	A'	1325	1271	337.63
11	A'	1243	1193	372.97
12	A'	1024	983	25.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	0.195	0.000
O2	-1.053	0.331	0.000
F3	-1.555	-0.983	0.000
F4	0.758	1.440	0.000
F5	0.758	-0.441	1.073
F6	0.758	-0.441	-1.073

	C1	O2	F3	F4	F5	F6
C1		1.3832	2.2171	1.3192	1.3202	1.3202
O2	1.3832		1.4071	2.1234	2.2418	2.2418
F3	2.2171	1.4071		3.3499	2.6064	2.6064
F4	1.3192	2.1234	3.3499		2.1654	2.1654
F5	1.3202	2.2418	2.6064	2.1654		2.1452
F6	1.3202	2.2418	2.6064	2.1654	2.1452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	105.229	O2	C1	F4	103.555
O2	C1	F5	112.024	O2	C1	F6	112.024
F4	C1	F5	110.251	F4	C1	F6	110.251
F5	C1	F6	108.670

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: HSEh1PBE/6-311G*

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	0.701
2	O	-0.102
3	F	-0.114
4	F	-0.159
5	F	-0.163
6	F	-0.163

	x	y	z	Total
	0.359	0.197	0.000	0.409
CHELPG
AIM
ESP

	x	y	z
x	2.756	0.559	0.000
y	0.559	3.048	0.000
z	0.000	0.000	2.145

<r²>	118.566
(<r²>)^1/2	10.889

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)