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	hartrees
Energy at 0K	-997.817689
Energy at 298.15K	-997.819774
Nuclear repulsion energy	189.652239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3070	3.45
2	A₁	1698	1628	82.38
3	A₁	1381	1323	0.07
4	A₁	617	591	17.97
5	A₁	304	291	0.03
6	A₂	695	666	0.00
7	B₁	885	848	42.20
8	B₁	477	457	4.98
9	B₂	3317	3178	0.69
10	B₂	1097	1051	111.68
11	B₂	797	764	86.95
12	B₂	379	363	0.28

Atom	y (Å)	z (Å)
C1	0.000	1.750
C2	0.000	0.421
H3	0.941	2.296
H4	-0.941	2.296
Cl5	1.454	-0.518
Cl6	-1.454	-0.518

	C1	C2	H3	H4	Cl5	Cl6
C1		1.3292	1.0884	1.0884	2.6942	2.6942
C2	1.3292		2.0985	2.0985	1.7309	1.7309
H3	1.0884	2.0985		1.8826	2.8608	3.6959
H4	1.0884	2.0985	1.8826		3.6959	2.8608
Cl5	2.6942	1.7309	2.8608	3.6959		2.9083
Cl6	2.6942	1.7309	3.6959	2.8608	2.9083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	122.849	C1	C2	Cl6	122.849
C2	C1	H3	120.134	C2	C1	H4	120.134
H3	C1	H4	119.732	Cl5	C2	Cl6	114.301

All results from a given calculation for CH₂CCl₂ (Ethene, 1,1-dichloro-)

using model chemistry: mPW1PW91/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	0.102
2	C	-0.231
3	H	0.069
4	H	0.069
5	Cl	-0.005
6	Cl	-0.005

	x	y	z	Total
	0.000	0.000	1.347	1.347
CHELPG
AIM
ESP

<r²>	135.109
(<r²>)^1/2	11.624

All results from a given calculation for CH2CCl2 (Ethene, 1,1-dichloro-)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCl₂ (Ethene, 1,1-dichloro-)