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	hartrees
Energy at 0K	-1196.271909
Energy at 298.15K	-1196.272512
HF Energy	-1196.271909
Nuclear repulsion energy	352.979592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1824	1748	163.17
2	A₁	1051	1008	183.33
3	A₁	633	607	3.10
4	A₁	439	421	0.82
5	A₁	259	248	0.17
6	A₂	155	148	0.00
7	B₁	605	580	5.72
8	B₁	330	316	0.00
9	B₂	1342	1286	147.42
10	B₂	998	956	133.87
11	B₂	460	441	0.40
12	B₂	182	175	2.20

Atom	y (Å)	z (Å)
C1	0.000	1.096
C2	0.000	-0.236
F3	1.087	1.834
F4	-1.087	1.834
Cl5	1.472	-1.123
Cl6	-1.472	-1.123

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3321	1.3142	1.3142	2.6626	2.6626
C2	1.3321		2.3384	2.3384	1.7182	1.7182
F3	1.3142	2.3384		2.1746	2.9821	3.9106
F4	1.3142	2.3384	2.1746		3.9106	2.9821
Cl5	2.6626	1.7182	2.9821	3.9106		2.9432
Cl6	2.6626	1.7182	3.9106	2.9821	2.9432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	121.077	C1	C2	Cl6	121.077
C2	C1	F3	124.173	C2	C1	F4	124.173
F3	C1	F4	111.654	Cl5	C2	Cl6	117.846

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.730
2	C	-0.661
3	F	-0.382
4	F	-0.382
5	Cl	-0.152
6	Cl	-0.152

	x	y	z	Total
	0.000	0.000	-0.038	0.038
CHELPG
AIM
ESP

<r²>	234.482
(<r²>)^1/2	15.313

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)