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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	-612.429227
Energy at 298.15K	-612.432515
HF Energy	-611.819361
Nuclear repulsion energy	142.798765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3051	0.18
2	A	3164	2972	8.31
3	A	3065	2879	49.67
4	A	1767	1660	109.67
5	A	1496	1405	10.83
6	A	1439	1351	4.68
7	A	1328	1248	27.29
8	A	1220	1146	3.92
9	A	1085	1019	30.24
10	A	1062	998	0.80
11	A	849	798	27.14
12	A	729	685	7.71
13	A	469	440	9.13
14	A	287	270	11.89
15	A	48	45	18.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.653	0.116
C2	1.149	-0.349	0.151
Cl3	-1.552	-0.157	-0.064
O4	2.289	-0.045	-0.169
H5	0.011	1.211	1.051
H6	0.170	1.342	-0.710
H7	0.897	-1.359	0.508

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5121	1.7758	2.3930	1.0888	1.0857	2.2306
C2	1.5121		2.7171	1.2220	2.1300	2.1349	1.1006
Cl3	1.7758	2.7171		3.8440	2.3577	2.3727	2.7876
O4	2.3930	1.2220	3.8440		2.8728	2.5887	2.0306
H5	1.0888	2.1300	2.3577	2.8728		1.7731	2.7716
H6	1.0857	2.1349	2.3727	2.5887	1.7731		3.0502
H7	2.2306	1.1006	2.7876	2.0306	2.7716	3.0502

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31+G**

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	121.781	C1	C2	H7	116.363
C2	C1	Cl3	111.206	C2	C1	H5	108.869
C2	C1	H6	109.437	Cl3	C1	H5	108.383
Cl3	C1	H6	109.662	O4	C2	H7	121.836
H5	C1	H6	109.250

	hartrees
Energy at 0K	-612.427276
Energy at 298.15K	-612.430740
HF Energy	-611.816246
Nuclear repulsion energy	146.852397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2951	17.75
2	A'	3017	2833	89.73
3	A'	1785	1676	103.83
4	A'	1489	1399	22.14
5	A'	1433	1346	12.19
6	A'	1363	1280	22.55
7	A'	988	928	4.33
8	A'	798	749	10.01
9	A'	652	613	37.90
10	A'	218	205	3.28
11	A"	3206	3011	0.43
12	A"	1232	1157	4.44
13	A"	1068	1003	0.39
14	A"	716	673	1.41
15	A"	151	142	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.921	0.000
C2	1.360	0.265	0.000
Cl3	-1.342	-0.221	0.000
O4	1.576	-0.935	0.000
H5	-0.069	1.560	0.881
H6	-0.069	1.560	-0.881
H7	2.187	0.997	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5098	1.7620	2.4345	1.0900	1.0900	2.1884
C2	1.5098		2.7457	1.2188	2.1195	2.1195	1.1042
Cl3	1.7620	2.7457		3.0048	2.3595	2.3595	3.7334
O4	2.4345	1.2188	3.0048		3.1148	3.1148	2.0254
H5	1.0900	2.1195	2.3595	3.1148		1.7611	2.4860
H6	1.0900	2.1195	2.3595	3.1148	1.7611		2.4860
H7	2.1884	1.1042	3.7334	2.0254	2.4860	2.4860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.969	C1	C2	H7	112.759
C2	C1	Cl3	113.884	C2	C1	H5	108.135
C2	C1	H6	108.135	Cl3	C1	H5	109.371
Cl3	C1	H6	109.371	O4	C2	H7	121.272
H5	C1	H6	107.764

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)