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	hartrees
Energy at 0K	-1196.112546
Energy at 298.15K	-1196.113116
HF Energy	-1196.112546
Nuclear repulsion energy	352.145507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1804	1740	157.32
2	A₁	1039	1003	181.24
3	A₁	627	604	3.10
4	A₁	435	419	0.76
5	A₁	257	248	0.17
6	A₂	153	147	0.00
7	B₁	595	574	5.39
8	B₁	327	316	0.00
9	B₂	1323	1276	146.34
10	B₂	982	947	136.45
11	B₂	456	439	0.47
12	B₂	182	175	2.16

Atom	y (Å)	z (Å)
C1	0.000	1.099
C2	0.000	-0.236
F3	1.090	1.839
F4	-1.090	1.839
Cl5	1.475	-1.126
Cl6	-1.475	-1.126

	C1	C2	F3	F4	Cl5	Cl6
C1		1.3348	1.3178	1.3178	2.6687	2.6687
C2	1.3348		2.3442	2.3442	1.7221	1.7221
F3	1.3178	2.3442		2.1802	2.9895	3.9201
F4	1.3178	2.3442	2.1802		3.9201	2.9895
Cl5	2.6687	1.7221	2.9895	3.9201		2.9493
Cl6	2.6687	1.7221	3.9201	2.9895	2.9493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	121.095	C1	C2	Cl6	121.095
C2	C1	F3	124.187	C2	C1	F4	124.187
F3	C1	F4	111.625	Cl5	C2	Cl6	117.809

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)

using model chemistry: B3PW91/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	1.656
2	C	-0.632
3	F	-0.368
4	F	-0.368
5	Cl	-0.144
6	Cl	-0.144

	x	y	z	Total
	0.000	0.000	-0.044	0.044
CHELPG
AIM
ESP

<r²>	235.442
(<r²>)^1/2	15.344

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₂CCl₂ (difluorodichloroethylene)