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	hartrees
Energy at 0K	-1071.818252
Energy at 298.15K
HF Energy	-1070.833914
Nuclear repulsion energy	266.878349

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.028	0.520
C2	-0.721	-1.274	0.189
H3	0.224	0.051	1.596
Cl4	1.725	-0.272	-0.167
Cl5	-0.656	1.450	-0.058
O6	-1.807	-1.258	-0.312
H7	-0.206	-2.208	0.467

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5276	1.0866	1.7829	1.7565	2.4155	2.2019
C2	1.5276		2.1513	2.6671	2.7363	1.1968	1.1016
H3	1.0866	2.1513		2.3383	2.3377	3.0786	2.5618
Cl4	1.7829	2.6671	2.3383		2.9406	3.6704	2.8071
Cl5	1.7565	2.7363	2.3377	2.9406		2.9534	3.7226
O6	2.4155	1.1968	3.0786	3.6704	2.9534		2.0183
H7	2.2019	1.1016	2.5618	2.8071	3.7226	2.0183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.463	C1	C2	H7	112.749
C2	C1	H3	109.607	C2	C1	Cl4	107.096
C2	C1	Cl5	112.670	H3	C1	Cl4	106.618
H3	C1	Cl5	108.304	Cl4	C1	Cl5	112.359
O6	C2	H7	122.787

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCSD/aug-cc-pVTZ

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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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)