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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	-43.343427
Energy at 298.15K	-43.346694
HF Energy	-42.996208
Nuclear repulsion energy	56.817428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3081	4.63
2	A	3049	2976	10.95
3	A	3006	2934	58.46
4	A	1569	1531	57.67
5	A	1476	1441	6.10
6	A	1409	1375	5.43
7	A	1322	1290	23.19
8	A	1191	1162	8.93
9	A	1062	1036	20.91
10	A	1017	993	3.42
11	A	820	800	6.54
12	A	682	666	22.32
13	A	441	431	11.61
14	A	278	272	10.75
15	A	71	70	16.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	0.737	0.139
C2	1.189	-0.279	0.301
Cl3	-1.587	-0.192	-0.092
O4	2.304	-0.132	-0.293
H5	-0.076	1.344	1.046
H6	0.207	1.359	-0.749
H7	1.005	-1.136	0.975

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5383	1.8916	2.4589	1.0990	1.0957	2.2650
C2	1.5383		2.8048	1.2720	2.1888	2.1790	1.1065
Cl3	1.8916	2.8048		3.8968	2.4368	2.4605	2.9577
O4	2.4589	1.2720	3.8968		3.1049	2.6135	2.0750
H5	1.0990	2.1888	2.4368	3.1049		1.8171	2.7069
H6	1.0957	2.1790	2.4605	2.6135	1.8171		3.1362
H7	2.2650	1.1065	2.9577	2.0750	2.7069	3.1362

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/CEP-121G

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	121.785	C1	C2	H7	116.882
C2	C1	Cl3	109.284	C2	C1	H5	111.089
C2	C1	H6	110.511	Cl3	C1	H5	106.085
Cl3	C1	H6	107.916	O4	C2	H7	121.323
H5	C1	H6	111.783

	hartrees
Energy at 0K	-43.340226
Energy at 298.15K	-43.343574
HF Energy	-42.991979
Nuclear repulsion energy	57.705238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	2957	22.75
2	A'	2943	2872	83.48
3	A'	1589	1551	58.69
4	A'	1476	1440	20.61
5	A'	1408	1374	13.57
6	A'	1325	1293	19.90
7	A'	951	928	4.52
8	A'	741	723	3.76
9	A'	585	571	37.08
10	A'	208	203	2.24
11	A"	3115	3040	6.45
12	A"	1194	1165	6.45
13	A"	1028	1003	0.21
14	A"	716	699	2.86
15	A"	128	125	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.974	0.000
C2	1.402	0.332	0.000
Cl3	-1.389	-0.284	0.000
O4	1.653	-0.909	0.000
H5	-0.122	1.595	0.900
H6	-0.122	1.595	-0.900
H7	2.227	1.078	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5420	1.8746	2.5056	1.1003	1.1003	2.2293
C2	1.5420		2.8585	1.2662	2.1741	2.1741	1.1119
Cl3	1.8746	2.8585		3.1054	2.4391	2.4391	3.8641
O4	2.5056	1.2662	3.1054		3.1982	3.1982	2.0679
H5	1.1003	2.1741	2.4391	3.1982		1.8008	2.5678
H6	1.1003	2.1741	2.4391	3.1982	1.8008		2.5678
H7	2.2293	1.1119	3.8641	2.0679	2.5678	2.5678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.034	C1	C2	H7	113.285
C2	C1	Cl3	113.215	C2	C1	H5	109.595
C2	C1	H6	109.595	Cl3	C1	H5	107.267
Cl3	C1	H6	107.267	O4	C2	H7	120.681
H5	C1	H6	109.829

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)