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	hartrees
Energy at 0K	-1071.784857
Energy at 298.15K
HF Energy	-1070.817736
Nuclear repulsion energy	267.195092

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-0.025	0.518
C2	-0.732	-1.269	0.194
H3	0.225	0.050	1.597
Cl4	1.719	-0.283	-0.168
Cl5	-0.643	1.453	-0.057
O6	-1.813	-1.246	-0.316
H7	-0.230	-2.206	0.488

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5307	1.0888	1.7777	1.7515	2.4177	2.2056
C2	1.5307		2.1503	2.6668	2.7349	1.1955	1.1034
H3	1.0888	2.1503		2.3367	2.3359	3.0812	2.5546
Cl4	1.7777	2.6668	2.3367		2.9335	3.6643	2.8155
Cl5	1.7515	2.7349	2.3359	2.9335		2.9535	3.7225
O6	2.4177	1.1955	3.0812	3.6643	2.9535		2.0187
H7	2.2056	1.1034	2.5546	2.8155	3.7225	2.0187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.500	C1	C2	H7	112.710
C2	C1	H3	109.181	C2	C1	Cl4	107.195
C2	C1	Cl5	112.694	H3	C1	Cl4	106.735
H3	C1	Cl5	108.389	Cl4	C1	Cl5	112.446
O6	C2	H7	122.789

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: QCISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: QCISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)