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	hartrees
Energy at 0K	-1071.940601
Energy at 298.15K
HF Energy	-1070.834369
Nuclear repulsion energy	267.975756

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.030	0.510
C2	-0.718	-1.267	0.179
H3	0.212	0.039	1.584
Cl4	1.721	-0.272	-0.163
Cl5	-0.652	1.445	-0.057
O6	-1.809	-1.250	-0.301
H7	-0.198	-2.196	0.440

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5180	1.0825	1.7741	1.7490	2.4045	2.1875
C2	1.5180		2.1318	2.6560	2.7230	1.1925	1.0965
H3	1.0825	2.1318		2.3295	2.3278	3.0500	2.5444
Cl4	1.7741	2.6560	2.3295		2.9307	3.6654	2.7835
Cl5	1.7490	2.7230	2.3278	2.9307		2.9429	3.7031
O6	2.4045	1.1925	3.0500	3.6654	2.9429		2.0105
H7	2.1875	1.0965	2.5444	2.7835	3.7031	2.0105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.587	C1	C2	H7	112.587
C2	C1	H3	108.972	C2	C1	Cl4	107.311
C2	C1	Cl5	112.727	H3	C1	Cl4	106.757
H3	C1	Cl5	108.283	Cl4	C1	Cl5	112.579
O6	C2	H7	122.823

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)