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	hartrees
Energy at 0K	-1181.895698
Energy at 298.15K	-1181.895796
HF Energy	-1181.895698
Nuclear repulsion energy	342.399419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1829	1613	60.57
2	A₁	1110	979	76.87
3	A₁	615	543	8.44
4	A₁	420	370	0.32
5	A₁	237	209	1.06
6	A₂	148	131	0.00
7	B₁	552	487	7.05
8	B₁	292	257	0.18
9	B₂	1490	1315	32.34
10	B₂	1092	964	114.88
11	B₂	452	398	0.53
12	B₂	154	136	1.35

Atom	y (Å)	z (Å)
C1	0.000	1.128
C2	0.000	-0.236
F3	1.133	1.873
F4	-1.133	1.873
Cl5	1.527	-1.149
Cl6	-1.527	-1.149

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3633	1.3563	1.3563	2.7412	2.7412
C2	1.3633		2.3937	2.3937	1.7791	1.7791
F3	1.3563	2.3937		2.2666	3.0472	4.0258
F4	1.3563	2.3937	2.2666		4.0258	3.0472
Cl5	2.7412	1.7791	3.0472	4.0258		3.0536
Cl6	2.7412	1.7791	4.0258	3.0472	3.0536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	120.886	C1	C2	Cl6	120.886
C2	C1	F3	123.323	C2	C1	F4	123.323
F3	C1	F4	113.355	Cl5	C2	Cl6	118.227

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: PBE1PBE/STO-3G

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	0.212
2	C	-0.017
3	F	-0.030
4	F	-0.030
5	Cl	-0.068
6	Cl	-0.068

	x	y	z	Total
	0.000	0.000	1.953	1.953
CHELPG
AIM
ESP

<r²>	244.794
(<r²>)^1/2	15.646

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)