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	hartrees
Energy at 0K	-834.225538
Energy at 298.15K	-834.227633
HF Energy	-834.225538
Nuclear repulsion energy	285.893702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1183	1138	105.26
2	A'	698	671	119.92
3	A'	497	478	8.21
4	A'	449	432	25.14
5	A'	293	282	7.05
6	A'	205	197	3.37
7	A"	710	684	565.50
8	A"	469	451	3.59
9	A"	371	357	0.39

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.293	0.052	0.000
O2	0.246	-1.396	0.000
F3	-1.264	0.660	0.000
F4	0.246	0.241	1.746
F5	0.246	0.241	-1.746

	Cl1	O2	F3	F4	F5
Cl1		1.4486	1.6719	1.7564	1.7564
O2	1.4486		2.5513	2.3932	2.3932
F3	1.6719	2.5513		2.3459	2.3459
F4	1.7564	2.3932	2.3459		3.4911
F5	1.7564	2.3932	2.3459	3.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	Cl1	F3	109.482	O2	Cl1	F4	96.137
O2	Cl1	F5	96.137	F3	Cl1	F4	86.320
F3	Cl1	F5	86.320	F4	Cl1	F5	167.242

All results from a given calculation for ClOF₃ (Chlorine trifluoride oxide)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	Cl	1.898
2	O	-0.596
3	F	-0.387
4	F	-0.458
5	F	-0.458

	x	y	z	Total
	0.909	0.334	0.000	0.968
CHELPG
AIM
ESP

	x	y	z
x	4.019	-0.678	0.000
y	-0.678	4.669	0.000
z	0.000	0.000	6.589

<r²>	114.309
(<r²>)^1/2	10.692

All results from a given calculation for ClOF3 (Chlorine trifluoride oxide)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for ClOF₃ (Chlorine trifluoride oxide)