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	hartrees
Energy at 0K	-1071.604252
Energy at 298.15K
HF Energy	-1070.818932
Nuclear repulsion energy	269.103877

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-0.027	0.510
C2	-0.735	-1.259	0.189
H3	0.216	0.043	1.581
Cl4	1.707	-0.286	-0.165
Cl5	-0.632	1.448	-0.056
O6	-1.803	-1.235	-0.312
H7	-0.239	-2.191	0.480

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5207	1.0797	1.7653	1.7402	2.3961	2.1893
C2	1.5207		2.1302	2.6524	2.7202	1.1798	1.0944
H3	1.0797	2.1302		2.3192	2.3182	3.0480	2.5313
Cl4	1.7653	2.6524	2.3192		2.9143	3.6388	2.7980
Cl5	1.7402	2.7202	2.3182	2.9143		2.9378	3.6987
O6	2.3961	1.1798	3.0480	3.6388	2.9378		1.9966
H7	2.1893	1.0944	2.5313	2.7980	3.6987	1.9966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.586	C1	C2	H7	112.669
C2	C1	H3	108.820	C2	C1	Cl4	107.414
C2	C1	Cl5	112.891	H3	C1	Cl4	106.718
H3	C1	Cl5	108.298	Cl4	C1	Cl5	112.474
O6	C2	H7	122.744

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CISD/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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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

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

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)