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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	-43.296376
Energy at 298.15K	-43.299617
HF Energy	-42.988138
Nuclear repulsion energy	56.510784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3104	8.83
2	A	3105	3001	20.35
3	A	3057	2954	76.64
4	A	1569	1516	55.03
5	A	1483	1433	6.36
6	A	1397	1350	4.66
7	A	1319	1274	22.39
8	A	1195	1155	7.78
9	A	1062	1026	22.74
10	A	1008	974	4.27
11	A	823	795	9.13
12	A	688	664	21.43
13	A	436	422	12.71
14	A	277	268	11.34
15	A	73	71	19.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	0.736	0.143
C2	1.195	-0.288	0.293
Cl3	-1.595	-0.191	-0.092
O4	2.322	-0.123	-0.289
H5	-0.077	1.341	1.062
H6	0.202	1.374	-0.744
H7	1.009	-1.168	0.950

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5516	1.8932	2.4763	1.1070	1.1043	2.2839
C2	1.5516		2.8185	1.2780	2.2059	2.1959	1.1141
Cl3	1.8932	2.8185		3.9220	2.4460	2.4705	2.9699
O4	2.4763	1.2780	3.9220		3.1179	2.6340	2.0855
H5	1.1070	2.2059	2.4460	3.1179		1.8275	2.7365
H6	1.1043	2.1959	2.4705	2.6340	1.8275		3.1591
H7	2.2839	1.1141	2.9699	2.0855	2.7365	3.1591

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/CEP-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	121.830	C1	C2	H7	116.960
C2	C1	Cl3	109.410	C2	C1	H5	111.034
C2	C1	H6	110.415	Cl3	C1	H5	106.259
Cl3	C1	H6	108.109	O4	C2	H7	121.198
H5	C1	H6	111.469

	hartrees
Energy at 0K	-43.293257
Energy at 298.15K	-43.296580
HF Energy	-42.983714
Nuclear repulsion energy	57.386756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	2981	34.52
2	A'	2996	2895	112.77
3	A'	1589	1535	58.15
4	A'	1479	1429	19.37
5	A'	1395	1348	12.15
6	A'	1329	1284	15.48
7	A'	955	923	5.11
8	A'	741	716	3.07
9	A'	584	564	36.56
10	A'	205	198	2.39
11	A"	3170	3063	11.95
12	A"	1195	1155	6.27
13	A"	1021	986	0.35
14	A"	720	696	6.08
15	A"	130	125	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.976	0.000
C2	1.410	0.322	0.000
Cl3	-1.398	-0.274	0.000
O4	1.662	-0.926	0.000
H5	-0.115	1.605	0.905
H6	-0.115	1.605	-0.905
H7	2.242	1.072	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5544	1.8757	2.5256	1.1084	1.1084	2.2437
C2	1.5544		2.8708	1.2725	2.1890	2.1890	1.1200
Cl3	1.8757	2.8708		3.1289	2.4492	2.4492	3.8808
O4	2.5256	1.2725	3.1289		3.2219	3.2219	2.0797
H5	1.1084	2.1890	2.4492	3.2219		1.8109	2.5801
H6	1.1084	2.1890	2.4492	3.2219	1.8109		2.5801
H7	2.2437	1.1200	3.8808	2.0797	2.5801	2.5801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.322	C1	C2	H7	113.060
C2	C1	Cl3	113.305	C2	C1	H5	109.441
C2	C1	H6	109.441	Cl3	C1	H5	107.520
Cl3	C1	H6	107.520	O4	C2	H7	120.618
H5	C1	H6	109.541

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)