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	hartrees
Energy at 0K	-1196.421023
Energy at 298.15K	-1196.421561
HF Energy	-1196.421023
Nuclear repulsion energy	352.815278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1773	1716	167.04
2	A₁	1035	1002	183.87
3	A₁	625	605	3.54
4	A₁	432	418	0.47
5	A₁	252	244	0.08
6	A₂	153	148	0.00
7	B₁	583	565	4.77
8	B₁	324	314	0.02
9	B₂	1317	1276	146.30
10	B₂	960	930	141.26
11	B₂	454	440	0.81
12	B₂	180	175	2.18

Atom	y (Å)	z (Å)
C1	0.000	1.093
C2	0.000	-0.238
F3	1.089	1.832
F4	-1.089	1.832
Cl5	1.475	-1.121
Cl6	-1.475	-1.121

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3311	1.3159	1.3159	2.6609	2.6609
C2	1.3311		2.3390	2.3390	1.7194	1.7194
F3	1.3159	2.3390		2.1775	2.9788	3.9112
F4	1.3159	2.3390	2.1775		3.9112	2.9788
Cl5	2.6609	1.7194	2.9788	3.9112		2.9503
Cl6	2.6609	1.7194	3.9112	2.9788	2.9503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	120.917	C1	C2	Cl6	120.917
C2	C1	F3	124.170	C2	C1	F4	124.170
F3	C1	F4	111.661	Cl5	C2	Cl6	118.166

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: TPSSh/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	0.397
2	C	-0.095
3	F	-0.105
4	F	-0.105
5	Cl	-0.046
6	Cl	-0.046

	x	y	z	Total
	0.000	0.000	0.124	0.124
CHELPG
AIM
ESP

<r²>	234.317
(<r²>)^1/2	15.307

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)