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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	-612.729129
Energy at 298.15K	-612.732443
HF Energy	-611.906543
Nuclear repulsion energy	143.859434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3040	0.40
2	A	3131	2972	7.31
3	A	3013	2861	54.88
4	A	1787	1696	108.79
5	A	1477	1402	10.21
6	A	1431	1359	3.29
7	A	1282	1217	15.77
8	A	1210	1149	5.13
9	A	1083	1028	30.45
10	A	1045	992	1.57
11	A	848	805	19.90
12	A	727	690	10.02
13	A	470	446	9.52
14	A	289	274	9.89
15	A	58	55	13.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.677	0.135
C2	1.146	-0.311	0.215
Cl3	-1.527	-0.171	-0.081
O4	2.244	-0.078	-0.227
H5	-0.040	1.234	1.065
H6	0.174	1.357	-0.689
H7	0.907	-1.256	0.720

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5043	1.7725	2.3816	1.0847	1.0806	2.2074
C2	1.5043		2.6926	1.2067	2.1248	2.1317	1.0973
Cl3	1.7725	2.6926		3.7748	2.3446	2.3659	2.7821
O4	2.3816	1.2067	3.7748		2.9335	2.5604	2.0182
H5	1.0847	2.1248	2.3446	2.9335		1.7716	2.6852
H6	1.0806	2.1317	2.3659	2.5604	1.7716		3.0573
H7	2.2074	1.0973	2.7821	2.0182	2.6852	3.0573

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/cc-pVTZ

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	122.542	C1	C2	H7	115.206
C2	C1	Cl3	110.244	C2	C1	H5	109.238
C2	C1	H6	110.029	Cl3	C1	H5	107.849
Cl3	C1	H6	109.648	O4	C2	H7	122.244
H5	C1	H6	109.799

	hartrees
Energy at 0K	-612.727732
Energy at 298.15K	-612.731240
HF Energy	-611.903887
Nuclear repulsion energy	147.806711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2958	17.40
2	A'	2967	2817	93.43
3	A'	1807	1715	96.65
4	A'	1463	1389	24.29
5	A'	1432	1360	11.37
6	A'	1324	1257	16.84
7	A'	981	932	5.75
8	A'	796	756	8.71
9	A'	654	621	38.33
10	A'	214	203	2.91
11	A"	3157	2997	0.21
12	A"	1229	1167	2.11
13	A"	1058	1005	0.25
14	A"	704	669	1.55
15	A"	180	171	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.918	0.000
C2	1.353	0.265	0.000
Cl3	-1.333	-0.227	0.000
O4	1.565	-0.919	0.000
H5	-0.075	1.554	0.877
H6	-0.075	1.554	-0.877
H7	2.174	0.999	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5020	1.7570	2.4134	1.0856	1.0856	2.1754
C2	1.5020		2.7303	1.2034	2.1135	2.1135	1.1009
Cl3	1.7570	2.7303		2.9792	2.3498	2.3498	3.7147
O4	2.4134	1.2034	2.9792		3.0941	3.0941	2.0123
H5	1.0856	2.1135	2.3498	3.0941		1.7536	2.4767
H6	1.0856	2.1135	2.3498	3.0941	1.7536		2.4767
H7	2.1754	1.1009	3.7147	2.0123	2.4767	2.4767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.908	C1	C2	H7	112.476
C2	C1	Cl3	113.576	C2	C1	H5	108.457
C2	C1	H6	108.457	Cl3	C1	H5	109.224
Cl3	C1	H6	109.224	O4	C2	H7	121.616
H5	C1	H6	107.742

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)