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	hartrees
Energy at 0K	-1057.831541
Energy at 298.15K
HF Energy	-1057.644238
Nuclear repulsion energy	198.735176

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'	1207	1145	237.76	1.07	0.47	0.64
2	A'	622	590	15.79	15.70	0.09	0.16
3	A'	466	442	1.27	2.52	0.52	0.68
4	A'	288	273	0.05	5.21	0.60	0.75
5	A"	924	876	326.95	2.09	0.75	0.86
6	A"	382	362	0.24	3.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.162	0.440	0.000
F2	-0.721	1.436	0.000
Cl3	0.162	-0.458	1.480
Cl4	0.162	-0.458	-1.480

	C1	F2	Cl3	Cl4
C1		1.3309	1.7312	1.7312
F2	1.3309		2.5606	2.5606
Cl3	1.7312	2.5606		2.9599
Cl4	1.7312	2.5606	2.9599

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	C1	Cl3	112.833		F2	C1	Cl4	112.833
Cl3	C1	Cl4	117.490

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	0.118
2	F	-0.214
3	Cl	0.048
4	Cl	0.048

	x	y	z	Total
	0.073	-0.223	0.000	0.234
CHELPG
AIM
ESP

	x	y	z
x	2.668	-0.386	0.001
y	-0.386	3.933	0.001
z	0.001	0.001	6.565

<r²>	128.962
(<r²>)^1/2	11.356

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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