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	hartrees
Energy at 0K	-1190.318571
Energy at 298.15K	-1190.319019
HF Energy	-1190.318571
Nuclear repulsion energy	344.547325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1819	1755	118.73
2	A₁	1030	994	123.91
3	A₁	590	570	5.77
4	A₁	401	386	0.10
5	A₁	233	224	0.00
6	A₂	155	149	0.00
7	B₁	650	627	18.77
8	B₁	311	300	0.14
9	B₂	1361	1313	79.66
10	B₂	901	870	130.37
11	B₂	449	433	3.13
12	B₂	174	168	3.90

Atom	y (Å)	z (Å)
C1	0.000	1.102
C2	0.000	-0.218
F3	1.114	1.853
F4	-1.114	1.853
Cl5	1.535	-1.137
Cl6	-1.535	-1.137

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3204	1.3439	1.3439	2.7149	2.7149
C2	1.3204		2.3523	2.3523	1.7890	1.7890
F3	1.3439	2.3523		2.2289	3.0198	3.9953
F4	1.3439	2.3523	2.2289		3.9953	3.0198
Cl5	2.7149	1.7890	3.0198	3.9953		3.0701
Cl6	2.7149	1.7890	3.9953	3.0198	3.0701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	120.905	C1	C2	Cl6	120.905
C2	C1	F3	123.977	C2	C1	F4	123.977
F3	C1	F4	112.045	Cl5	C2	Cl6	118.189

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: B3LYPultrafine/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	0.692
2	C	-0.614
3	F	-0.235
4	F	-0.235
5	Cl	0.195
6	Cl	0.195

	x	y	z	Total
	0.000	0.000	0.461	0.461
CHELPG
AIM
ESP

<r²>	244.819
(<r²>)^1/2	15.647

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)