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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	-612.683097
Energy at 298.15K	-612.686408
HF Energy	-611.906732
Nuclear repulsion energy	143.166508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3044	0.68
2	A	3108	2969	8.27
3	A	2995	2861	53.15
4	A	1825	1744	136.92
5	A	1477	1411	8.68
6	A	1428	1364	5.10
7	A	1288	1231	18.69
8	A	1210	1156	5.59
9	A	1073	1026	28.56
10	A	1044	998	1.64
11	A	837	800	20.80
12	A	723	691	12.60
13	A	467	446	10.46
14	A	288	275	10.51
15	A	62	59	15.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.679	0.136
C2	1.158	-0.317	0.211
Cl3	-1.538	-0.171	-0.080
O4	2.254	-0.075	-0.225
H5	-0.037	1.237	1.069
H6	0.173	1.361	-0.693
H7	0.921	-1.272	0.706

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5150	1.7854	2.3867	1.0885	1.0847	2.2237
C2	1.5150		2.7149	1.2039	2.1392	2.1445	1.1020
Cl3	1.7854	2.7149		3.7953	2.3567	2.3767	2.8062
O4	2.3867	1.2039	3.7953		2.9394	2.5705	2.0191
H5	1.0885	2.1392	2.3567	2.9394		1.7786	2.7096
H6	1.0847	2.1445	2.3767	2.5705	1.7786		3.0737
H7	2.2237	1.1020	2.8062	2.0191	2.7096	3.0737

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/cc-pVTZ

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	122.352	C1	C2	H7	115.460
C2	C1	Cl3	110.425	C2	C1	H5	109.414
C2	C1	H6	110.061	Cl3	C1	H5	107.693
Cl3	C1	H6	109.364	O4	C2	H7	122.180
H5	C1	H6	109.847

	hartrees
Energy at 0K	-612.681243
Energy at 298.15K	-612.684716
HF Energy	-611.904080
Nuclear repulsion energy	147.040835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2953	18.42
2	A'	2946	2815	90.23
3	A'	1845	1763	120.90
4	A'	1466	1401	20.02
5	A'	1427	1364	14.95
6	A'	1331	1272	14.44
7	A'	970	927	5.81
8	A'	787	752	6.99
9	A'	645	616	42.79
10	A'	214	205	2.97
11	A"	3140	3000	1.38
12	A"	1228	1173	1.79
13	A"	1051	1004	0.28
14	A"	709	678	1.06
15	A"	163	156	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.922	0.000
C2	1.363	0.266	0.000
Cl3	-1.343	-0.231	0.000
O4	1.579	-0.915	0.000
H5	-0.080	1.558	0.881
H6	-0.080	1.558	-0.881
H7	2.187	1.004	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5131	1.7700	2.4221	1.0896	1.0896	2.1889
C2	1.5131		2.7519	1.2004	2.1282	2.1282	1.1061
Cl3	1.7700	2.7519		3.0010	2.3606	2.3606	3.7403
O4	2.4221	1.2004	3.0010		3.1055	3.1055	2.0131
H5	1.0896	2.1282	2.3606	3.1055		1.7616	2.4947
H6	1.0896	2.1282	2.3606	3.1055	1.7616		2.4947
H7	2.1889	1.1061	3.7403	2.0131	2.4947	2.4947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.020	C1	C2	H7	112.455
C2	C1	Cl3	113.671	C2	C1	H5	108.621
C2	C1	H6	108.621	Cl3	C1	H5	108.948
Cl3	C1	H6	108.948	O4	C2	H7	121.525
H5	C1	H6	107.878

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)