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	hartrees
Energy at 0K	-1917.590709
Energy at 298.15K
HF Energy	-1917.294480
Nuclear repulsion energy	528.785014

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.285	0.000
C2	-1.265	0.375	0.000
Cl3	-2.067	-1.229	0.000
Cl4	0.869	1.987	0.000
Cl5	0.869	-0.549	1.464
Cl6	0.869	-0.549	-1.464
H7	-1.582	0.909	0.901
H8	-1.582	0.909	-0.901

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5304	2.7776	1.8070	1.7905	1.7905	2.1459	2.1459
C2	1.5304		1.7933	2.6742	2.7481	2.7481	1.0939	1.0939
Cl3	2.7776	1.7933		4.3540	3.3501	3.3501	2.3701	2.3701
Cl4	1.8070	2.6742	4.3540		2.9279	2.9279	2.8251	2.8251
Cl5	1.7905	2.7481	3.3501	2.9279		2.9284	2.9073	3.7050
Cl6	1.7905	2.7481	3.3501	2.9279	2.9284		3.7050	2.9073
H7	2.1459	1.0939	2.3701	2.8251	2.9073	3.7050		1.8011
H8	2.1459	1.0939	2.3701	2.8251	3.7050	2.9073	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.140	C1	C2	H7	108.568
C1	C2	H8	108.568	C2	C1	Cl4	106.209
C2	C1	Cl5	111.451	C2	C1	Cl6	111.451
Cl3	C2	H7	107.881	Cl3	C2	H8	107.881
Cl4	C1	Cl5	108.949	Cl4	C1	Cl6	108.949
Cl5	C1	Cl6	109.719	H7	C2	H8	110.818

Number	Element	Mulliken
1	C	-0.741
2	C	0.606
3	Cl	0.001
4	Cl	0.073
5	Cl	0.073
6	Cl	0.073
7	H	-0.042
8	H	-0.042

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)

using model chemistry: B2PLYP/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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	x	y	z	Total
	-0.724	1.231	0.000	1.428
CHELPG
AIM
ESP

	x	y	z
x	11.614	1.232	0.000
y	1.232	12.843	0.000
z	0.000	0.000	11.609

<r²>	346.112
(<r²>)^1/2	18.604

All results from a given calculation for CH2ClCCl3 (1,1,1,2-tetrachloroethane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)