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	hartrees
Energy at 0K	-1196.215277
Energy at 298.15K	-1196.215874
HF Energy	-1196.215277
Nuclear repulsion energy	354.006675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1790	1728	173.10
2	A₁	1051	1014	178.64
3	A₁	636	613	3.33
4	A₁	439	424	0.62
5	A₁	257	248	0.14
6	A₂	154	148	0.00
7	B₁	604	583	5.23
8	B₁	328	317	0.00
9	B₂	1335	1288	149.10
10	B₂	979	945	131.15
11	B₂	459	443	0.57
12	B₂	185	179	2.09

Atom	y (Å)	z (Å)
C1	0.000	1.092
C2	0.000	-0.236
F3	1.084	1.828
F4	-1.084	1.828
Cl5	1.469	-1.119
Cl6	-1.469	-1.119

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3282	1.3099	1.3099	2.6542	2.6542
C2	1.3282		2.3313	2.3313	1.7138	1.7138
F3	1.3099	2.3313		2.1672	2.9716	3.8985
F4	1.3099	2.3313	2.1672		3.8985	2.9716
Cl5	2.6542	1.7138	2.9716	3.8985		2.9384
Cl6	2.6542	1.7138	3.8985	2.9716	2.9384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	120.986	C1	C2	Cl6	120.986
C2	C1	F3	124.184	C2	C1	F4	124.184
F3	C1	F4	111.632	Cl5	C2	Cl6	118.028

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: B3PW91/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	0.642
2	C	0.106
3	F	-0.228
4	F	-0.228
5	Cl	-0.146
6	Cl	-0.146

	x	y	z	Total
	0.000	0.000	0.011	0.011
CHELPG
AIM
ESP

<r²>	233.171
(<r²>)^1/2	15.270

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)