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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	-612.066237
Energy at 298.15K	-612.069498
HF Energy	-611.711090
Nuclear repulsion energy	138.801425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3085	0.98
2	A	3136	3000	4.89
3	A	3064	2932	54.31
4	A	1619	1549	45.91
5	A	1526	1460	10.07
6	A	1442	1380	3.28
7	A	1321	1264	18.54
8	A	1213	1161	6.37
9	A	1077	1030	27.14
10	A	1036	991	2.38
11	A	826	791	8.13
12	A	694	664	24.32
13	A	449	430	11.37
14	A	281	269	10.24
15	A	64	61	15.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.057	0.712	0.142
C2	1.182	-0.300	0.262
Cl3	-1.590	-0.179	-0.087
O4	2.308	-0.109	-0.265
H5	-0.048	1.306	1.055
H6	0.210	1.355	-0.726
H7	0.969	-1.204	0.854

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5173	1.8868	2.4298	1.0946	1.0919	2.2376
C2	1.5173		2.7958	1.2578	2.1732	2.1591	1.1012
Cl3	1.8868	2.7958		3.9020	2.4267	2.4501	2.9125
O4	2.4298	1.2578	3.9020		3.0492	2.5998	2.0599
H5	1.0946	2.1732	2.4267	3.0492		1.8011	2.7156
H6	1.0919	2.1591	2.4501	2.5998	1.8011		3.1023
H7	2.2376	1.1012	2.9125	2.0599	2.7156	3.1023

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/6-31G

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	121.945	C1	C2	H7	116.519
C2	C1	Cl3	109.960	C2	C1	H5	111.590
C2	C1	H6	110.630	Cl3	C1	H5	105.890
Cl3	C1	H6	107.671	O4	C2	H7	121.522
H5	C1	H6	110.916

	hartrees
Energy at 0K	-612.064469
Energy at 298.15K	-612.067862
HF Energy	-611.707958
Nuclear repulsion energy	142.724080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2982	10.78
2	A'	3006	2876	78.44
3	A'	1641	1570	38.89
4	A'	1521	1455	27.04
5	A'	1440	1378	10.20
6	A'	1334	1276	17.28
7	A'	976	934	6.49
8	A'	758	726	3.43
9	A'	591	565	37.25
10	A'	218	209	2.09
11	A"	3185	3047	1.22
12	A"	1227	1174	3.16
13	A"	1049	1004	0.88
14	A"	741	709	4.06
15	A"	137	131	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.969	0.000
C2	1.383	0.345	0.000
Cl3	-1.373	-0.300	0.000
O4	1.640	-0.882	0.000
H5	-0.136	1.588	0.894
H6	-0.136	1.588	-0.894
H7	2.196	1.095	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5178	1.8699	2.4734	1.0958	1.0958	2.1991
C2	1.5178		2.8308	1.2532	2.1575	2.1575	1.1060
Cl3	1.8699	2.8308		3.0694	2.4279	2.4279	3.8318
O4	2.4734	1.2532	3.0694		3.1714	3.1714	2.0535
H5	1.0958	2.1575	2.4279	3.1714		1.7879	2.5455
H6	1.0958	2.1575	2.4279	3.1714	1.7879		2.5455
H7	2.1991	1.1060	3.8318	2.0535	2.5455	2.5455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.147	C1	C2	H7	112.958
C2	C1	Cl3	112.952	C2	C1	H5	110.230
C2	C1	H6	110.230	Cl3	C1	H5	106.983
Cl3	C1	H6	106.983	O4	C2	H7	120.895
H5	C1	H6	109.327

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)