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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	-612.465707
Energy at 298.15K	-612.469011
HF Energy	-611.843694
Nuclear repulsion energy	142.147513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3059	1.57
2	A	3105	2979	9.25
3	A	2983	2862	71.91
4	A	1827	1753	128.47
5	A	1457	1398	8.06
6	A	1414	1356	6.63
7	A	1276	1224	20.60
8	A	1191	1142	6.33
9	A	1069	1026	26.20
10	A	1033	991	1.63
11	A	835	801	20.17
12	A	717	688	12.84
13	A	462	443	10.01
14	A	289	278	9.68
15	A	66	64	12.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.685	0.142
C2	1.168	-0.312	0.225
Cl3	-1.545	-0.174	-0.084
O4	2.263	-0.081	-0.240
H5	-0.048	1.254	1.085
H6	0.179	1.377	-0.698
H7	0.931	-1.263	0.765

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5264	1.7952	2.4048	1.1039	1.1003	2.2406
C2	1.5264		2.7344	1.2114	2.1610	2.1639	1.1187
Cl3	1.7952	2.7344		3.8119	2.3769	2.3991	2.8353
O4	2.4048	1.2114	3.8119		2.9793	2.5836	2.0442
H5	1.1039	2.1610	2.3769	2.9793		1.8015	2.7193
H6	1.1003	2.1639	2.3991	2.5836	1.8015		3.1101
H7	2.2406	1.1187	2.8353	2.0442	2.7193	3.1101

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/cc-pVDZ

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	122.476	C1	C2	H7	114.922
C2	C1	Cl3	110.556	C2	C1	H5	109.436
C2	C1	H6	109.874	Cl3	C1	H5	107.752
Cl3	C1	H6	109.553	O4	C2	H7	122.593
H5	C1	H6	109.636

	hartrees
Energy at 0K	-612.464355
Energy at 298.15K	-612.467821
HF Energy	-611.841468
Nuclear repulsion energy	146.007034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2964	18.40
2	A'	2937	2818	110.39
3	A'	1847	1772	121.24
4	A'	1448	1389	18.12
5	A'	1413	1356	14.67
6	A'	1322	1269	17.06
7	A'	967	928	5.10
8	A'	784	753	7.22
9	A'	641	615	41.09
10	A'	216	207	2.64
11	A"	3147	3020	2.99
12	A"	1210	1161	1.92
13	A"	1042	1000	0.89
14	A"	704	675	0.78
15	A"	166	160	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.930	0.000
C2	1.372	0.264	0.000
Cl3	-1.350	-0.232	0.000
O4	1.585	-0.925	0.000
H5	-0.080	1.576	0.892
H6	-0.080	1.576	-0.892
H7	2.204	1.018	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5249	1.7810	2.4394	1.1046	1.1046	2.2060
C2	1.5249		2.7674	1.2080	2.1502	2.1502	1.1224
Cl3	1.7810	2.7674		3.0163	2.3829	2.3829	3.7679
O4	2.4394	1.2080	3.0163		3.1337	3.1337	2.0387
H5	1.1046	2.1502	2.3829	3.1337		1.7844	2.5146
H6	1.1046	2.1502	2.3829	3.1337	1.7844		2.5146
H7	2.2060	1.1224	3.7679	2.0387	2.5146	2.5146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.017	C1	C2	H7	111.983
C2	C1	Cl3	113.448	C2	C1	H5	108.665
C2	C1	H6	108.665	Cl3	C1	H5	109.079
Cl3	C1	H6	109.079	O4	C2	H7	122.001
H5	C1	H6	107.753

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)