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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	-43.674309
Energy at 298.15K	-43.677593
HF Energy	-43.096836
Nuclear repulsion energy	58.229823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3058	1.55
2	A	3115	2968	10.52
3	A	3023	2881	61.78
4	A	1729	1647	106.58
5	A	1493	1423	8.91
6	A	1422	1355	5.85
7	A	1311	1249	25.23
8	A	1204	1148	6.30
9	A	1074	1023	26.65
10	A	1040	991	1.50
11	A	840	800	23.30
12	A	724	690	11.84
13	A	461	439	10.09
14	A	291	277	11.19
15	A	55	52	15.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.687	0.143
C2	1.161	-0.320	0.225
Cl3	-1.548	-0.173	-0.084
O4	2.273	-0.076	-0.238
H5	-0.045	1.251	1.079
H6	0.181	1.365	-0.696
H7	0.939	-1.272	0.744

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5284	1.7978	2.4136	1.0947	1.0908	2.2484
C2	1.5284		2.7302	1.2288	2.1570	2.1561	1.1069
Cl3	1.7978	2.7302		3.8246	2.3744	2.3933	2.8419
O4	2.4136	1.2288	3.8246		2.9776	2.5808	2.0436
H5	1.0947	2.1570	2.3744	2.9776		1.7927	2.7286
H6	1.0908	2.1561	2.3933	2.5808	1.7927		3.0989
H7	2.2484	1.1069	2.8419	2.0436	2.7286	3.0989

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/CEP-121G*

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	121.802	C1	C2	H7	116.199
C2	C1	Cl3	110.072	C2	C1	H5	109.529
C2	C1	H6	109.677	Cl3	C1	H5	107.865
Cl3	C1	H6	109.452	O4	C2	H7	121.985
H5	C1	H6	110.224

	hartrees
Energy at 0K	-43.671759
Energy at 298.15K	-43.675183
HF Energy	-43.093521
Nuclear repulsion energy	59.194282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2950	21.17
2	A'	2969	2828	99.97
3	A'	1749	1666	98.72
4	A'	1487	1417	20.14
5	A'	1413	1346	14.86
6	A'	1347	1284	24.79
7	A'	966	920	3.79
8	A'	784	747	10.97
9	A'	642	612	40.07
10	A'	212	202	2.83
11	A"	3165	3016	3.17
12	A"	1217	1160	4.31
13	A"	1048	998	0.23
14	A"	701	668	1.68
15	A"	149	142	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.935	0.000
C2	1.375	0.267	0.000
Cl3	-1.352	-0.226	0.000
O4	1.585	-0.939	0.000
H5	-0.077	1.572	0.888
H6	-0.077	1.572	-0.888
H7	2.211	0.999	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5287	1.7825	2.4547	1.0956	1.0956	2.2123
C2	1.5287		2.7715	1.2246	2.1447	2.1447	1.1114
Cl3	1.7825	2.7715		3.0223	2.3767	2.3767	3.7683
O4	2.4547	1.2246	3.0223		3.1396	3.1396	2.0373
H5	1.0956	2.1447	2.3767	3.1396		1.7764	2.5205
H6	1.0956	2.1447	2.3767	3.1396	1.7764		2.5205
H7	2.2123	1.1114	3.7683	2.0373	2.5205	2.5205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.774	C1	C2	H7	112.890
C2	C1	Cl3	113.426	C2	C1	H5	108.490
C2	C1	H6	108.490	Cl3	C1	H5	108.993
Cl3	C1	H6	108.993	O4	C2	H7	121.336
H5	C1	H6	108.330

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)