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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	-612.734202
Energy at 298.15K	-612.728602
HF Energy	-611.812313
Nuclear repulsion energy	143.627632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3348	1.27
2	A	3265	3265	12.44
3	A	3187	3187	58.40
4	A	2033	2033	230.53
5	A	1590	1590	9.88
6	A	1537	1537	14.29
7	A	1402	1402	34.11
8	A	1311	1311	5.16
9	A	1142	1142	7.78
10	A	1126	1126	27.07
11	A	881	881	38.62
12	A	767	767	22.62
13	A	494	494	14.89
14	A	308	308	14.14
15	A	58	58	21.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	0.657	0.128
C2	1.168	-0.343	0.155
Cl3	-1.550	-0.160	-0.069
O4	2.259	-0.050	-0.188
H5	-0.001	1.200	1.066
H6	0.169	1.351	-0.688
H7	0.945	-1.314	0.609

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5178	1.7878	2.3622	1.0841	1.0806	2.2269
C2	1.5178		2.7342	1.1801	2.1395	2.1402	1.0946
Cl3	1.7878	2.7342		3.8126	2.3539	2.3714	2.8318
O4	2.3622	1.1801	3.8126		2.8705	2.5653	1.9894
H5	1.0841	2.1395	2.3539	2.8705		1.7687	2.7244
H6	1.0806	2.1402	2.3714	2.5653	1.7687		3.0639
H7	2.2269	1.0946	2.8318	1.9894	2.7244	3.0639

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CBS-Q

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	121.726	C1	C2	H7	116.013
C2	C1	Cl3	111.352	C2	C1	H5	109.503
C2	C1	H6	109.765	Cl3	C1	H5	107.562
Cl3	C1	H6	109.032	O4	C2	H7	121.952
H5	C1	H6	109.588

	hartrees
Energy at 0K	-612.732462
Energy at 298.15K	-612.736242
HF Energy	-611.810302
Nuclear repulsion energy	147.598024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3244	24.24
2	A'	3132	3132	91.72
3	A'	2051	2051	199.78
4	A'	1588	1588	19.69
5	A'	1533	1533	27.00
6	A'	1455	1455	20.50
7	A'	1025	1025	4.57
8	A'	834	834	9.29
9	A'	681	681	65.92
10	A'	233	233	3.45
11	A"	3298	3298	3.18
12	A"	1334	1334	0.89
13	A"	1145	1145	2.26
14	A"	767	767	0.58
15	A"	167	167	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.915	0.000
C2	1.366	0.262	0.000
Cl3	-1.346	-0.235	0.000
O4	1.585	-0.895	0.000
H5	-0.087	1.549	0.877
H6	-0.087	1.549	-0.877
H7	2.182	0.998	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5141	1.7705	2.4052	1.0855	1.0855	2.1839
C2	1.5141		2.7575	1.1770	2.1297	2.1297	1.0989
Cl3	1.7705	2.7575		3.0039	2.3531	2.3531	3.7377
O4	2.4052	1.1770	3.0039		3.0874	3.0874	1.9847
H5	1.0855	2.1297	2.3531	3.0874		1.7540	2.4943
H6	1.0855	2.1297	2.3531	3.0874	1.7540		2.4943
H7	2.1839	1.0989	3.7377	1.9847	2.4943	2.4943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.233	C1	C2	H7	112.416
C2	C1	Cl3	113.950	C2	C1	H5	108.900
C2	C1	H6	108.900	Cl3	C1	H5	108.568
Cl3	C1	H6	108.568	O4	C2	H7	121.351
H5	C1	H6	107.784

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)