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	hartrees
Energy at 0K	-1196.426276
Energy at 298.15K	-1196.426799
HF Energy	-1196.426276
Nuclear repulsion energy	352.801377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1768	1707	163.99
2	A₁	1031	995	178.81
3	A₁	622	601	3.43
4	A₁	431	416	0.62
5	A₁	252	243	0.11
6	A₂	152	147	0.00
7	B₁	577	557	4.65
8	B₁	322	311	0.00
9	B₂	1305	1260	149.07
10	B₂	959	925	137.19
11	B₂	453	437	0.63
12	B₂	179	173	2.12

Atom	y (Å)	z (Å)
C1	0.000	1.093
C2	0.000	-0.238
F3	1.089	1.833
F4	-1.089	1.833
Cl5	1.475	-1.121
Cl6	-1.475	-1.121

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3307	1.3167	1.3167	2.6603	2.6603
C2	1.3307		2.3399	2.3399	1.7190	1.7190
F3	1.3167	2.3399		2.1775	2.9798	3.9117
F4	1.3167	2.3399	2.1775		3.9117	2.9798
Cl5	2.6603	1.7190	2.9798	3.9117		2.9492
Cl6	2.6603	1.7190	3.9117	2.9798	2.9492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	120.927	C1	C2	Cl6	120.927
C2	C1	F3	124.221	C2	C1	F4	124.221
F3	C1	F4	111.559	Cl5	C2	Cl6	118.147

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: TPSSh/aug-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	0.630
2	C	0.128
3	F	-0.222
4	F	-0.222
5	Cl	-0.157
6	Cl	-0.157

	x	y	z	Total
	0.000	0.000	0.007	0.007
CHELPG
AIM
ESP

<r²>	234.562
(<r²>)^1/2	15.315

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)