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	hartrees
Energy at 0K	-1158.345348
Energy at 298.15K	-1158.346601
HF Energy	-1158.345348
Nuclear repulsion energy	302.165219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1083	1083	292.09	2.82	0.49	0.65
2	A₁	659	659	13.13	10.09	0.01	0.02
3	A₁	443	443	0.78	9.53	0.11	0.20
4	A₁	255	255	0.10	1.81	0.53	0.70
5	A₂	316	316	0.00	0.89	0.75	0.86
6	B₁	859	859	389.40	2.93	0.75	0.86
7	B₁	424	424	0.82	2.99	0.75	0.86
8	B₂	1142	1142	206.01	1.59	0.75	0.86
9	B₂	429	429	0.08	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.343
F2	0.000	1.079	1.127
F3	0.000	-1.079	1.127
Cl4	1.472	0.000	-0.657
Cl5	-1.472	0.000	-0.657

	C1	F2	F3	Cl4	Cl5
C1		1.3339	1.3339	1.7799	1.7799
F2	1.3339		2.1586	2.5524	2.5524
F3	1.3339	2.1586		2.5524	2.5524
Cl4	1.7799	2.5524	2.5524		2.9449
Cl5	1.7799	2.5524	2.5524	2.9449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.026	F2	C1	Cl4	109.277
F2	C1	Cl5	109.277	F3	C1	Cl4	109.277
F3	C1	Cl5	109.277	Cl4	C1	Cl5	111.634

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)

using model chemistry: B3LYPultrafine/daug-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	2.172
2	F	-0.587
3	F	-0.587
4	Cl	-0.499
5	Cl	-0.499

	x	y	z	Total
	0.000	0.000	-0.414	0.414
CHELPG
AIM
ESP

<r²>	158.216
(<r²>)^1/2	12.578

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)