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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	-612.072617
Energy at 298.15K	-612.075878
HF Energy	-611.711126
Nuclear repulsion energy	138.816047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3064	0.96
2	A	3136	2980	4.86
3	A	3064	2911	54.23
4	A	1620	1539	45.92
5	A	1526	1450	10.12
6	A	1443	1371	3.26
7	A	1321	1255	18.47
8	A	1213	1152	6.38
9	A	1077	1023	27.10
10	A	1035	983	2.40
11	A	826	785	8.13
12	A	694	659	24.24
13	A	449	427	11.35
14	A	281	267	10.21
15	A	64	61	15.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.058	0.712	0.142
C2	1.181	-0.300	0.262
Cl3	-1.589	-0.180	-0.087
O4	2.307	-0.110	-0.265
H5	-0.048	1.306	1.055
H6	0.210	1.355	-0.727
H7	0.968	-1.203	0.855

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5170	1.8868	2.4295	1.0945	1.0918	2.2372
C2	1.5170		2.7953	1.2577	2.1729	2.1589	1.1011
Cl3	1.8868	2.7953		3.9014	2.4265	2.4500	2.9119
O4	2.4295	1.2577	3.9014		3.0492	2.5996	2.0596
H5	1.0945	2.1729	2.4265	3.0492		1.8010	2.7150
H6	1.0918	2.1589	2.4500	2.5996	1.8010		3.1019
H7	2.2372	1.1011	2.9119	2.0596	2.7150	3.1019

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G

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	121.955	C1	C2	H7	116.516
C2	C1	Cl3	109.943	C2	C1	H5	111.599
C2	C1	H6	110.640	Cl3	C1	H5	105.877
Cl3	C1	H6	107.669	O4	C2	H7	121.515
H5	C1	H6	110.928

	hartrees
Energy at 0K	-612.070855
Energy at 298.15K	-612.074249
HF Energy	-611.707993
Nuclear repulsion energy	142.742105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2962	10.72
2	A'	3006	2856	78.32
3	A'	1642	1560	38.82
4	A'	1521	1445	27.10
5	A'	1441	1369	10.17
6	A'	1333	1267	17.22
7	A'	976	927	6.50
8	A'	759	721	3.40
9	A'	591	561	37.16
10	A'	218	207	2.09
11	A"	3185	3026	1.19
12	A"	1227	1166	3.15
13	A"	1049	997	0.88
14	A"	741	704	4.09
15	A"	137	130	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.969	0.000
C2	1.383	0.345	0.000
Cl3	-1.373	-0.300	0.000
O4	1.640	-0.882	0.000
H5	-0.136	1.588	0.894
H6	-0.136	1.588	-0.894
H7	2.195	1.095	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5174	1.8699	2.4730	1.0957	1.0957	2.1990
C2	1.5174		2.8304	1.2531	2.1572	2.1572	1.1058
Cl3	1.8699	2.8304		3.0685	2.4277	2.4277	3.8314
O4	2.4730	1.2531	3.0685		3.1709	3.1709	2.0532
H5	1.0957	2.1572	2.4277	3.1709		1.7878	2.5455
H6	1.0957	2.1572	2.4277	3.1709	1.7878		2.5455
H7	2.1990	1.1058	3.8314	2.0532	2.5455	2.5455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.139	C1	C2	H7	112.976
C2	C1	Cl3	112.939	C2	C1	H5	110.239
C2	C1	H6	110.239	Cl3	C1	H5	106.976
Cl3	C1	H6	106.976	O4	C2	H7	120.885
H5	C1	H6	109.334

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)