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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	-612.079797
Energy at 298.15K	-612.083070
HF Energy	-611.727046
Nuclear repulsion energy	138.095257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3095	5.40
2	A	3102	2995	12.65
3	A	3048	2942	66.57
4	A	1578	1523	61.23
5	A	1490	1439	7.44
6	A	1416	1367	3.22
7	A	1317	1271	16.12
8	A	1199	1158	9.49
9	A	1060	1023	21.68
10	A	1017	982	3.73
11	A	835	806	4.24
12	A	670	646	18.51
13	A	443	427	12.21
14	A	285	275	9.79
15	A	85	82	15.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.047	0.761	0.117
C2	1.189	-0.240	0.330
Cl3	-1.576	-0.205	-0.089
O4	2.282	-0.170	-0.309
H5	-0.092	1.400	1.002
H6	0.203	1.355	-0.792
H7	1.013	-1.026	1.091

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5335	1.9008	2.4578	1.1003	1.0972	2.2525
C2	1.5335		2.7977	1.2675	2.1870	2.1857	1.1079
Cl3	1.9008	2.7977		3.8647	2.4435	2.4693	2.9619
O4	2.4578	1.2675	3.8647		3.1333	2.6231	2.0739
H5	1.1003	2.1870	2.4435	3.1333		1.8183	2.6671
H6	1.0972	2.1857	2.4693	2.6231	1.8183		3.1419
H7	2.2525	1.1079	2.9619	2.0739	2.6671	3.1419

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/SDD

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	122.394	C1	C2	H7	116.100
C2	C1	Cl3	108.633	C2	C1	H5	111.209
C2	C1	H6	111.285	Cl3	C1	H5	105.916
Cl3	C1	H6	107.878	O4	C2	H7	121.499
H5	C1	H6	111.674

	hartrees
Energy at 0K	-612.076686
Energy at 298.15K	-612.080023
HF Energy	-611.722658
Nuclear repulsion energy	141.420391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	2973	22.63
2	A'	2983	2880	92.06
3	A'	1598	1543	59.30
4	A'	1486	1434	25.03
5	A'	1417	1367	11.02
6	A'	1322	1276	18.29
7	A'	947	914	5.53
8	A'	738	712	1.82
9	A'	578	558	33.51
10	A'	206	198	2.31
11	A"	3158	3049	6.56
12	A"	1208	1166	3.87
13	A"	1030	994	0.28
14	A"	727	702	4.63
15	A"	140	135	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.971	0.000
C2	1.400	0.335	0.000
Cl3	-1.393	-0.290	0.000
O4	1.663	-0.899	0.000
H5	-0.120	1.595	0.900
H6	-0.120	1.595	-0.900
H7	2.214	1.094	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5375	1.8786	2.5030	1.1018	1.1018	2.2177
C2	1.5375		2.8614	1.2618	2.1700	2.1700	1.1134
Cl3	1.8786	2.8614		3.1165	2.4454	2.4454	3.8633
O4	2.5030	1.2618	3.1165		3.1958	3.1958	2.0676
H5	1.1018	2.1700	2.4454	3.1958		1.8006	2.5520
H6	1.1018	2.1700	2.4454	3.1958	1.8006		2.5520
H7	2.2177	1.1134	3.8633	2.0676	2.5520	2.5520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.518	C1	C2	H7	112.578
C2	C1	Cl3	113.404	C2	C1	H5	109.501
C2	C1	H6	109.501	Cl3	C1	H5	107.384
Cl3	C1	H6	107.384	O4	C2	H7	120.903
H5	C1	H6	109.588

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)