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	hartrees
Energy at 0K	-1057.975562
Energy at 298.15K
HF Energy	-1057.975562
Nuclear repulsion energy	200.728152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1194	1194	241.46	1.18	0.58	0.73
2	A'	610	610	8.74	13.46	0.07	0.13
3	A'	462	462	0.69	0.98	0.72	0.84
4	A'	286	286	0.00	3.43	0.61	0.76
5	A"	937	937	290.53	1.57	0.75	0.86
6	A"	387	387	0.46	2.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.154	0.426	0.000
F2	-0.686	1.445	0.000
Cl3	0.154	-0.458	1.463
Cl4	0.154	-0.458	-1.463

	C1	F2	Cl3	Cl4
C1		1.3211	1.7092	1.7092
F2	1.3211		2.5432	2.5432
Cl3	1.7092	2.5432		2.9261
Cl4	1.7092	2.5432	2.9261

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	C1	Cl3	113.504		F2	C1	Cl4	113.504
Cl3	C1	Cl4	117.742

All results from a given calculation for CFCl₂ (dichlorofluoromethyl radical)

using model chemistry: HSEh1PBE/Def2TZVPP

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	0.159
2	F	-0.121
3	Cl	-0.019
4	Cl	-0.019

	x	y	z	Total
	0.114	-0.406	0.000	0.422
CHELPG
AIM
ESP

	x	y	z
x	3.848	-0.293	0.000
y	-0.293	4.888	0.000
z	0.000	0.000	7.344

<r²>	126.756
(<r²>)^1/2	11.259

All results from a given calculation for CFCl2 (dichlorofluoromethyl radical)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CFCl₂ (dichlorofluoromethyl radical)