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	hartrees
Energy at 0K	-1158.339828
Energy at 298.15K	-1158.341100
HF Energy	-1158.339828
Nuclear repulsion energy	302.636811

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	1086	1086	304.70	1.46	0.74	0.85
2	A₁	660	660	13.54	5.97	0.01	0.01
3	A₁	445	445	0.76	7.42	0.18	0.30
4	A₁	256	256	0.08	2.65	0.62	0.77
5	A₂	317	317	0.00	1.23	0.75	0.86
6	B₁	867	867	400.05	2.85	0.75	0.86
7	B₁	426	426	0.80	3.83	0.75	0.86
8	B₂	1146	1146	218.72	0.85	0.75	0.86
9	B₂	432	432	0.13	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
F2	0.000	1.079	1.125
F3	0.000	-1.079	1.125
Cl4	1.469	0.000	-0.656
Cl5	-1.469	0.000	-0.656

	C1	F2	F3	Cl4	Cl5
C1		1.3344	1.3344	1.7750	1.7750
F2	1.3344		2.1582	2.5486	2.5486
F3	1.3344	2.1582		2.5486	2.5486
Cl4	1.7750	2.5486	2.5486		2.9380
Cl5	1.7750	2.5486	2.5486	2.9380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.932	F2	C1	Cl4	109.280
F2	C1	Cl5	109.280	F3	C1	Cl4	109.280
F3	C1	Cl5	109.280	Cl4	C1	Cl5	111.709

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)

using model chemistry: B3LYPultrafine/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	0.364
2	F	-0.134
3	F	-0.134
4	Cl	-0.048
5	Cl	-0.048

	x	y	z	Total
	0.000	0.000	-0.450	0.450
CHELPG
AIM
ESP

<r²>	157.557
(<r²>)^1/2	12.552

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)