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	hartrees
Energy at 0K	-1058.258772
Energy at 298.15K
HF Energy	-1058.258772
Nuclear repulsion energy	198.901117

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'	1168	1119	237.50	1.89	0.73	0.84
2	A'	618	591	9.43	17.50	0.07	0.12
3	A'	463	443	0.58	1.31	0.35	0.52
4	A'	284	272	0.00	2.82	0.54	0.70
5	A"	931	892	296.05	1.90	0.75	0.86
6	A"	381	365	0.38	1.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.162	0.442	0.000
F2	-0.720	1.437	0.000
Cl3	0.162	-0.458	1.477
Cl4	0.162	-0.458	-1.477

	C1	F2	Cl3	Cl4
C1		1.3298	1.7300	1.7300
F2	1.3298		2.5600	2.5600
Cl3	1.7300	2.5600		2.9545
Cl4	1.7300	2.5600	2.9545

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	C1	Cl3	112.925		F2	C1	Cl4	112.925
Cl3	C1	Cl4	117.274

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

using model chemistry: wB97X-D/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	C	0.077
2	F	-0.262
3	Cl	0.092
4	Cl	0.092

	x	y	z	Total
	0.156	-0.342	0.000	0.376
CHELPG
AIM
ESP

	x	y	z
x	4.840	-0.295	0.000
y	-0.295	5.742	0.000
z	0.000	0.000	8.153

<r²>	128.829
(<r²>)^1/2	11.350

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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