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	hartrees
Energy at 0K	-1189.638762
Energy at 298.15K	-1189.639113
HF Energy	-1189.638762
Nuclear repulsion energy	343.335219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1757	1741	97.90
2	A₁	1005	996	113.47
3	A₁	577	572	5.55
4	A₁	394	391	0.04
5	A₁	229	227	0.00
6	A₂	149	147	0.00
7	B₁	611	605	14.06
8	B₁	299	296	0.85
9	B₂	1326	1314	78.85
10	B₂	882	874	150.53
11	B₂	437	433	3.41
12	B₂	168	167	3.35

Atom	y (Å)	z (Å)
C1	0.000	1.109
C2	0.000	-0.225
F3	1.123	1.861
F4	-1.123	1.861
Cl5	1.536	-1.141
Cl6	-1.536	-1.141

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3335	1.3519	1.3519	2.7242	2.7242
C2	1.3335		2.3691	2.3691	1.7886	1.7886
F3	1.3519	2.3691		2.2463	3.0307	4.0107
F4	1.3519	2.3691	2.2463		4.0107	3.0307
Cl5	2.7242	1.7886	3.0307	4.0107		3.0719
Cl6	2.7242	1.7886	4.0107	3.0307	3.0719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	120.825	C1	C2	Cl6	120.825
C2	C1	F3	123.822	C2	C1	F4	123.822
F3	C1	F4	112.356	Cl5	C2	Cl6	118.350

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: PBEPBEultrafine/3-21G

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	0.629
2	C	-0.646
3	F	-0.199
4	F	-0.199
5	Cl	0.208
6	Cl	0.208

	x	y	z	Total
	0.000	0.000	0.595	0.595
CHELPG
AIM
ESP

<r²>	246.030
(<r²>)^1/2	15.685

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)