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	hartrees
Energy at 0K	-510.438124
Energy at 298.15K	-510.440506
HF Energy	-510.438124
Nuclear repulsion energy	280.995202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1273	1261	307.73
2	A'	1188	1177	297.05
3	A'	1003	994	24.64
4	A'	895	886	3.40
5	A'	672	666	11.11
6	A'	573	568	3.13
7	A'	428	424	0.51
8	A'	249	247	0.88
9	A"	1223	1212	359.61
10	A"	593	588	3.53
11	A"	418	414
12	A"	133	132	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.191	0.000
O2	-1.047	0.343	0.000
F3	-1.549	-0.974	0.000
F4	0.755	1.437	0.000
F5	0.755	-0.448	1.070
F6	0.755	-0.448	-1.070

	C1	O2	F3	F4	F5	F6
C1		1.3783	2.2043	1.3189	1.3190	1.3190
O2	1.3783		1.4096	2.1079	2.2400	2.2400
F3	2.2043	1.4096		3.3345	2.5937	2.5937
F4	1.3189	2.1079	3.3345		2.1674	2.1674
F5	1.3190	2.2400	2.5937	2.1674		2.1404
F6	1.3190	2.2400	2.5937	2.1674	2.1404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	F3	104.490	O2	C1	F4	102.772
O2	C1	F5	112.273	O2	C1	F6	112.273
F4	C1	F5	110.498	F4	C1	F6	110.498
F5	C1	F6	108.463

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)

using model chemistry: LSDA/aug-cc-pVTZ

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	0.989
2	O	-0.121
3	F	-0.156
4	F	-0.220
5	F	-0.246
6	F	-0.246

	x	y	z	Total
	0.312	0.216	0.000	0.380
CHELPG
AIM
ESP

	x	y	z
x	4.172	0.539	0.000
y	0.539	4.224	0.000
z	0.000	0.000	3.493

<r²>	118.249
(<r²>)^1/2	10.874

All results from a given calculation for CF3OF (Trifluoromethylhypofluorite)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃OF (Trifluoromethylhypofluorite)