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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	-612.443465
Energy at 298.15K	-612.446783
HF Energy	-611.843467
Nuclear repulsion energy	142.546005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3055	0.67
2	A	3125	2970	8.28
3	A	2998	2849	74.34
4	A	1791	1702	99.63
5	A	1453	1381	9.46
6	A	1412	1342	5.20
7	A	1273	1210	17.60
8	A	1192	1133	5.95
9	A	1077	1023	27.88
10	A	1034	983	1.69
11	A	846	804	19.66
12	A	721	686	10.56
13	A	464	441	9.13
14	A	291	276	9.26
15	A	69	66	11.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.684	0.143
C2	1.161	-0.306	0.234
Cl3	-1.537	-0.175	-0.086
O4	2.256	-0.084	-0.246
H5	-0.055	1.254	1.083
H6	0.180	1.375	-0.694
H7	0.927	-1.245	0.791

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5204	1.7853	2.4044	1.1020	1.0983	2.2316
C2	1.5204		2.7203	1.2152	2.1529	2.1564	1.1169
Cl3	1.7853	2.7203		3.7970	2.3682	2.3920	2.8252
O4	2.4044	1.2152	3.7970		2.9831	2.5771	2.0465
H5	1.1020	2.1529	2.3682	2.9831		1.7970	2.7009
H6	1.0983	2.1564	2.3920	2.5771	1.7970		3.1030
H7	2.2316	1.1169	2.8252	2.0465	2.7009	3.1030

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=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	122.631	C1	C2	H7	114.726
C2	C1	Cl3	110.498	C2	C1	H5	109.326
C2	C1	H6	109.816	Cl3	C1	H5	107.861
Cl3	C1	H6	109.793	O4	C2	H7	122.636
H5	C1	H6	109.513

	hartrees
Energy at 0K	-612.442457
Energy at 298.15K	-612.445942
HF Energy	-611.841262
Nuclear repulsion energy	146.425949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2955	17.12
2	A'	2952	2806	114.13
3	A'	1811	1721	96.23
4	A'	1440	1369	21.87
5	A'	1410	1340	11.89
6	A'	1316	1251	18.64
7	A'	974	926	5.03
8	A'	792	753	8.76
9	A'	650	618	37.69
10	A'	215	205	2.54
11	A"	3174	3016	1.30
12	A"	1211	1151	2.25
13	A"	1042	991	0.83
14	A"	698	664	1.28
15	A"	176	167	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.927	0.000
C2	1.366	0.262	0.000
Cl3	-1.344	-0.226	0.000
O4	1.577	-0.931	0.000
H5	-0.075	1.574	0.889
H6	-0.075	1.574	-0.889
H7	2.197	1.014	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5188	1.7712	2.4367	1.1027	1.1027	2.1984
C2	1.5188		2.7536	1.2118	2.1421	2.1421	1.1206
Cl3	1.7712	2.7536		3.0047	2.3758	2.3758	3.7520
O4	2.4367	1.2118	3.0047		3.1299	3.1299	2.0416
H5	1.1027	2.1421	2.3758	3.1299		1.7789	2.5032
H6	1.1027	2.1421	2.3758	3.1299	1.7789		2.5032
H7	2.1984	1.1206	3.7520	2.0416	2.5032	2.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.976	C1	C2	H7	111.915
C2	C1	Cl3	113.423	C2	C1	H5	108.556
C2	C1	H6	108.556	Cl3	C1	H5	109.303
Cl3	C1	H6	109.303	O4	C2	H7	122.109
H5	C1	H6	107.532

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=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)