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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	-612.494845
Energy at 298.15K	-612.498135
HF Energy	-611.843281
Nuclear repulsion energy	142.052920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3178	3061
2	A	3093	2979
3	A	2965	2856
4	A	1801	1734
5	A	1448	1394
6	A	1404	1352
7	A	1263	1216
8	A	1179	1136
9	A	1062	1023
10	A	1020	983
11	A	826	795
12	A	710	684
13	A	458	442
14	A	287	277
15	A	68	66

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.691	0.142
C2	1.168	-0.305	0.237
Cl3	-1.543	-0.177	-0.086
O4	2.259	-0.088	-0.249
H5	-0.055	1.265	1.083
H6	0.182	1.378	-0.701
H7	0.934	-1.243	0.801

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5265	1.7975	2.4081	1.1044	1.1008	2.2406
C2	1.5265		2.7326	1.2144	2.1630	2.1642	1.1196
Cl3	1.7975	2.7326		3.8067	2.3792	2.4020	2.8389
O4	2.4081	1.2144	3.8067		2.9938	2.5826	2.0478
H5	1.1044	2.1630	2.3792	2.9938		1.8035	2.7114
H6	1.1008	2.1642	2.4020	2.5826	1.8035		3.1134
H7	2.2406	1.1196	2.8389	2.0478	2.7114	3.1134

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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	122.533	C1	C2	H7	114.852
C2	C1	Cl3	110.323	C2	C1	H5	109.553
C2	C1	H6	109.862	Cl3	C1	H5	107.741
Cl3	C1	H6	109.594	O4	C2	H7	122.608
H5	C1	H6	109.737

	hartrees
Energy at 0K	-612.493499
Energy at 298.15K	-612.496943
HF Energy	-611.841070
Nuclear repulsion energy	145.914075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3076	2963
2	A'	2918	2811
3	A'	1822	1755
4	A'	1437	1384
5	A'	1402	1351
6	A'	1309	1260
7	A'	959	924
8	A'	778	750
9	A'	636	612
10	A'	214	206
11	A"	3135	3020
12	A"	1199	1154
13	A"	1030	992
14	A"	696	670
15	A"	164	158

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.931	0.000
C2	1.372	0.265	0.000
Cl3	-1.350	-0.232	0.000
O4	1.584	-0.927	0.000
H5	-0.079	1.578	0.893
H6	-0.079	1.578	-0.893
H7	2.205	1.019	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5249	1.7821	2.4418	1.1052	1.1052	2.2066
C2	1.5249		2.7671	1.2109	2.1503	2.1503	1.1233
Cl3	1.7821	2.7671		3.0157	2.3853	2.3853	3.7687
O4	2.4418	1.2109	3.0157		3.1362	3.1362	2.0423
H5	1.1052	2.1503	2.3853	3.1362		1.7856	2.5146
H6	1.1052	2.1503	2.3853	3.1362	1.7856		2.5146
H7	2.2066	1.1233	3.7687	2.0423	2.5146	2.5146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.998	C1	C2	H7	111.970
C2	C1	Cl3	113.366	C2	C1	H5	108.631
C2	C1	H6	108.631	Cl3	C1	H5	109.150
Cl3	C1	H6	109.150	O4	C2	H7	122.032
H5	C1	H6	107.762

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)