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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	-612.573814
Energy at 298.15K	-612.577146
HF Energy	-611.870165
Nuclear repulsion energy	143.144015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3041	0.81
2	A	3124	2958	9.71
3	A	3005	2846	68.65
4	A	1787	1693	102.41
5	A	1490	1411	10.37
6	A	1442	1366	7.14
7	A	1327	1257	20.69
8	A	1229	1164	6.35
9	A	1083	1026	31.68
10	A	1058	1002	1.99
11	A	855	809	20.73
12	A	733	694	11.70
13	A	472	447	10.04
14	A	297	282	9.12
15	A	61	58	13.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.679	0.143
C2	1.158	-0.308	0.229
Cl3	-1.533	-0.173	-0.085
O4	2.248	-0.080	-0.243
H5	-0.052	1.245	1.075
H6	0.179	1.359	-0.690
H7	0.939	-1.246	0.773

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5154	1.7784	2.3938	1.0923	1.0884	2.2289
C2	1.5154		2.7122	1.2098	2.1419	2.1403	1.1068
Cl3	1.7784	2.7122		3.7856	2.3560	2.3767	2.8287
O4	2.3938	1.2098	3.7856		2.9633	2.5596	2.0262
H5	1.0923	2.1419	2.3560	2.9633		1.7841	2.6978
H6	1.0884	2.1403	2.3767	2.5596	1.7841		3.0837
H7	2.2289	1.1068	2.8287	2.0262	2.6978	3.0837

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-311G*

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	122.500	C1	C2	H7	115.548
C2	C1	Cl3	110.610	C2	C1	H5	109.375
C2	C1	H6	109.479	Cl3	C1	H5	107.912
Cl3	C1	H6	109.647	O4	C2	H7	121.940
H5	C1	H6	109.796

	hartrees
Energy at 0K	-612.572365
Energy at 298.15K	-612.575852
HF Energy	-611.867748
Nuclear repulsion energy	146.972364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2942	18.66
2	A'	2957	2801	107.50
3	A'	1807	1712	94.94
4	A'	1482	1404	20.99
5	A'	1429	1354	14.24
6	A'	1359	1287	26.77
7	A'	979	927	4.31
8	A'	798	756	8.97
9	A'	656	622	38.96
10	A'	220	209	2.57
11	A"	3166	2998	1.37
12	A"	1244	1179	4.95
13	A"	1064	1008	1.11
14	A"	710	673	2.69
15	A"	164	155	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.922	0.000
C2	1.362	0.259	0.000
Cl3	-1.343	-0.222	0.000
O4	1.576	-0.928	0.000
H5	-0.074	1.561	0.883
H6	-0.074	1.561	-0.883
H7	2.193	0.996	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5146	1.7638	2.4299	1.0932	1.0932	2.1941
C2	1.5146		2.7470	1.2062	2.1305	2.1305	1.1107
Cl3	1.7638	2.7470		3.0025	2.3602	2.3602	3.7394
O4	2.4299	1.2062	3.0025		3.1145	3.1145	2.0206
H5	1.0932	2.1305	2.3602	3.1145		1.7667	2.4978
H6	1.0932	2.1305	2.3602	3.1145	1.7667		2.4978
H7	2.1941	1.1107	3.7394	2.0206	2.4978	2.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.159	C1	C2	H7	112.478
C2	C1	Cl3	113.623	C2	C1	H5	108.487
C2	C1	H6	108.487	Cl3	C1	H5	109.139
Cl3	C1	H6	109.139	O4	C2	H7	121.363
H5	C1	H6	107.809

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)