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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1 bisecting, trans	¹A
1	2	no	CS eclipsed, cis	¹A^'

	hartrees
Energy at 0K	-612.575108
Energy at 298.15K	-612.578431
HF Energy	-611.830980
Nuclear repulsion energy	143.794520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3041	0.20
2	A	3147	2958	6.06
3	A	3014	2833	51.75
4	A	1801	1693	100.01
5	A	1485	1395	9.44
6	A	1431	1345	4.40
7	A	1289	1212	14.58
8	A	1215	1142	5.03
9	A	1082	1017	28.71
10	A	1047	984	1.54
11	A	856	804	20.05
12	A	732	688	10.37
13	A	467	439	9.48
14	A	296	278	9.28
15	A	62	58	12.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.689	0.138
C2	1.149	-0.296	0.239
Cl3	-1.519	-0.178	-0.086
O4	2.233	-0.092	-0.247
H5	-0.063	1.260	1.064
H6	0.173	1.365	-0.696
H7	0.915	-1.214	0.807

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5108	1.7707	2.3900	1.0896	1.0860	2.2119
C2	1.5108		2.6902	1.2062	2.1378	2.1412	1.1043
Cl3	1.7707	2.6902		3.7573	2.3477	2.3698	2.7923
O4	2.3900	1.2062	3.7573		2.9697	2.5631	2.0269
H5	1.0896	2.1378	2.3477	2.9697		1.7787	2.6723
H6	1.0860	2.1412	2.3698	2.5631	1.7787		3.0756
H7	2.2119	1.1043	2.7923	2.0269	2.6723	3.0756

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G(2df,p)

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.803	C1	C2	H7	114.621
C2	C1	Cl3	109.876	C2	C1	H5	109.518
C2	C1	H6	110.007	Cl3	C1	H5	107.946
Cl3	C1	H6	109.775	O4	C2	H7	122.569
H5	C1	H6	109.687

	hartrees
Energy at 0K	-612.574699
Energy at 298.15K	-612.578211
HF Energy	-611.828978
Nuclear repulsion energy	147.797731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2943	12.69
2	A'	2973	2794	84.03
3	A'	1818	1708	83.72
4	A'	1473	1385	21.50
5	A'	1424	1339	13.51
6	A'	1331	1251	16.79
7	A'	981	922	4.95
8	A'	801	753	9.31
9	A'	659	619	37.61
10	A'	217	204	2.90
11	A"	3193	3001	0.00
12	A"	1235	1161	1.67
13	A"	1055	991	0.76
14	A"	707	664	1.65
15	A"	183	172	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.923	0.000
C2	1.353	0.259	0.000
Cl3	-1.329	-0.224	0.000
O4	1.555	-0.927	0.000
H5	-0.074	1.563	0.880
H6	-0.074	1.563	-0.880
H7	2.181	0.996	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5075	1.7554	2.4170	1.0905	1.0905	2.1821
C2	1.5075		2.7254	1.2034	2.1244	2.1244	1.1077
Cl3	1.7554	2.7254		2.9684	2.3540	2.3540	3.7156
O4	2.4170	1.2034	2.9684		3.1033	3.1033	2.0221
H5	1.0905	2.1244	2.3540	3.1033		1.7596	2.4864
H6	1.0905	2.1244	2.3540	3.1033	1.7596		2.4864
H7	2.1821	1.1077	3.7156	2.0221	2.4864	2.4864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.775	C1	C2	H7	112.198
C2	C1	Cl3	113.068	C2	C1	H5	108.644
C2	C1	H6	108.644	Cl3	C1	H5	109.385
Cl3	C1	H6	109.385	O4	C2	H7	122.027
H5	C1	H6	107.566

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)