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	hartrees
Energy at 0K	-1196.184262
Energy at 298.15K	-1196.184869
HF Energy	-1196.184262
Nuclear repulsion energy	353.666898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1831	1736	168.55
2	A₁	1077	1022	175.95
3	A₁	640	607	3.68
4	A₁	443	420	0.39
5	A₁	265	251	0.07
6	A₂	156	148	0.00
7	B₁	609	578	10.35
8	B₁	335	318	0.02
9	B₂	1408	1335	137.19
10	B₂	1006	954	141.24
11	B₂	465	441	0.99
12	B₂	187	177	2.38

Atom	y (Å)	z (Å)
C1	0.000	1.096
C2	0.000	-0.236
F3	1.087	1.826
F4	-1.087	1.826
Cl5	1.472	-1.118
Cl6	-1.472	-1.118

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3317	1.3097	1.3097	2.6587	2.6587
C2	1.3317		2.3312	2.3312	1.7161	1.7161
F3	1.3097	2.3312		2.1740	2.9697	3.9011
F4	1.3097	2.3312	2.1740		3.9011	2.9697
Cl5	2.6587	1.7161	2.9697	3.9011		2.9439
Cl6	2.6587	1.7161	3.9011	2.9697	2.9439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	120.940	C1	C2	Cl6	120.940
C2	C1	F3	123.905	C2	C1	F4	123.905
F3	C1	F4	112.190	Cl5	C2	Cl6	118.119

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: mPW1PW91/6-31G*

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	0.662
2	C	-0.405
3	F	-0.218
4	F	-0.218
5	Cl	0.090
6	Cl	0.090

	x	y	z	Total
	0.000	0.000	0.416	0.416
CHELPG
AIM
ESP

<r²>	233.124
(<r²>)^1/2	15.268

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)