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	hartrees
Energy at 0K
Energy at 298.15K	-0.073246
HF Energy	-0.073246
Nuclear repulsion energy	83.835778

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.670	0.035
C2	1.126	-0.356	0.047
Cl3	-1.541	-0.160	-0.020
O4	2.291	-0.051	-0.051
H5	0.060	1.302	0.941
H6	0.099	1.349	-0.834
H7	0.823	-1.411	0.152

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5080	1.7706	2.3828	1.1054	1.1052	2.2328
C2	1.5080		2.6756	1.2080	2.1648	2.1767	1.1026
Cl3	1.7706	2.6756		3.8340	2.3719	2.3725	2.6797
O4	2.3828	1.2080	3.8340		2.7914	2.7162	2.0119
H5	1.1054	2.1648	2.3719	2.7914		1.7762	2.9263
H6	1.1052	2.1767	2.3725	2.7162	1.7762		3.0184
H7	2.2328	1.1026	2.6797	2.0119	2.9263	3.0184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.254	C1	C2	H7	116.731
C2	C1	Cl3	109.131	C2	C1	H5	110.922
C2	C1	H6	111.892	Cl3	C1	H5	108.918
Cl3	C1	H6	108.974	O4	C2	H7	121.015
H5	C1	H6	106.932

	hartrees
Energy at 0K
Energy at 298.15K	-0.071698
HF Energy	-0.071698
Nuclear repulsion energy	84.907261

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: PM3

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.935	0.000
C2	1.354	0.281	0.000
Cl3	-1.315	-0.243	0.000
O4	1.527	-0.913	0.000
H5	-0.099	1.585	0.889
H6	-0.099	1.585	-0.889
H7	2.215	0.971	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5039	1.7655	2.3973	1.1057	1.1057	2.2152
C2	1.5039		2.7202	1.2067	2.1454	2.1454	1.1029
Cl3	1.7655	2.7202		2.9195	2.3687	2.3687	3.7327
O4	2.3973	1.2067	2.9195		3.1104	3.1104	2.0057
H5	1.1057	2.1454	2.3687	3.1104		1.7779	2.5539
H6	1.1057	2.1454	2.3687	3.1104	1.7779		2.5539
H7	2.2152	1.1029	3.7327	2.0057	2.5539	2.5539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.990	C1	C2	H7	115.521
C2	C1	Cl3	112.364	C2	C1	H5	109.652
C2	C1	H6	109.652	Cl3	C1	H5	109.000
Cl3	C1	H6	109.000	O4	C2	H7	120.489
H5	C1	H6	107.025

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: PM3

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)