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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	-612.408828
Energy at 298.15K	-612.412211
HF Energy	-611.871974
Nuclear repulsion energy	143.715645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3040	1.45
2	A	3190	2964	11.28
3	A	3089	2870	59.65
4	A	1936	1799	166.88
5	A	1530	1422	10.53
6	A	1488	1383	11.83
7	A	1366	1270	24.26
8	A	1267	1177	5.94
9	A	1110	1031	28.04
10	A	1096	1018	5.11
11	A	875	813	26.59
12	A	752	699	14.74
13	A	486	452	12.75
14	A	303	282	10.79
15	A	62	58	17.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.671	0.139
C2	1.162	-0.317	0.210
Cl3	-1.535	-0.169	-0.080
O4	2.242	-0.070	-0.228
H5	-0.037	1.229	1.070
H6	0.175	1.354	-0.686
H7	0.942	-1.270	0.713

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5140	1.7775	2.3741	1.0867	1.0828	2.2259
C2	1.5140		2.7161	1.1912	2.1364	2.1369	1.1002
Cl3	1.7775	2.7161		3.7807	2.3497	2.3684	2.8246
O4	2.3741	1.1912	3.7807		2.9265	2.5511	2.0035
H5	1.0867	2.1364	2.3497	2.9265		1.7735	2.7076
H6	1.0828	2.1369	2.3684	2.5511	1.7735		3.0710
H7	2.2259	1.1002	2.8246	2.0035	2.7076	3.0710

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CID/6-311G*

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	122.263	C1	C2	H7	115.842
C2	C1	Cl3	110.965	C2	C1	H5	109.370
C2	C1	H6	109.636	Cl3	C1	H5	107.800
Cl3	C1	H6	109.379	O4	C2	H7	121.880
H5	C1	H6	109.662

	hartrees
Energy at 0K	-612.406968
Energy at 298.15K	-612.410506
HF Energy	-611.869552
Nuclear repulsion energy	147.535576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	2949	20.73
2	A'	3040	2824	93.12
3	A'	1955	1816	149.83
4	A'	1525	1417	20.63
5	A'	1478	1373	21.15
6	A'	1409	1309	22.15
7	A'	1005	934	4.08
8	A'	819	761	7.65
9	A'	670	622	49.83
10	A'	227	211	3.06
11	A"	3227	2998	2.71
12	A"	1286	1195	3.71
13	A"	1103	1025	1.64
14	A"	737	685	1.82
15	A"	162	151	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.916	0.000
C2	1.362	0.260	0.000
Cl3	-1.343	-0.229	0.000
O4	1.578	-0.908	0.000
H5	-0.080	1.551	0.879
H6	-0.080	1.551	-0.879
H7	2.186	0.995	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5121	1.7642	2.4119	1.0875	1.0875	2.1879
C2	1.5121		2.7488	1.1877	2.1261	2.1261	1.1043
Cl3	1.7642	2.7488		2.9989	2.3527	2.3527	3.7352
O4	2.4119	1.1877	2.9989		3.0935	3.0935	1.9979
H5	1.0875	2.1261	2.3527	3.0935		1.7578	2.4936
H6	1.0875	2.1261	2.3527	3.0935	1.7578		2.4936
H7	2.1879	1.1043	3.7352	1.9979	2.4936	2.4936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.180	C1	C2	H7	112.552
C2	C1	Cl3	113.846	C2	C1	H5	108.641
C2	C1	H6	108.641	Cl3	C1	H5	108.856
Cl3	C1	H6	108.856	O4	C2	H7	121.268
H5	C1	H6	107.838

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)