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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	-612.531275
Energy at 298.15K	-612.534577
HF Energy	-611.830687
Nuclear repulsion energy	143.312743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3049	0.19
2	A	3139	2965	5.92
3	A	3013	2846	50.59
4	A	1793	1693	98.10
5	A	1475	1393	9.20
6	A	1425	1346	4.50
7	A	1282	1211	15.03
8	A	1200	1133	5.02
9	A	1073	1013	29.33
10	A	1042	984	1.66
11	A	846	799	20.65
12	A	725	685	10.65
13	A	464	438	9.39
14	A	290	274	9.45
15	A	61	58	12.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.689	0.139
C2	1.153	-0.304	0.233
Cl3	-1.527	-0.177	-0.085
O4	2.243	-0.087	-0.243
H5	-0.060	1.257	1.068
H6	0.173	1.366	-0.697
H7	0.918	-1.234	0.782

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5163	1.7784	2.3940	1.0915	1.0879	2.2208
C2	1.5163		2.7018	1.2090	2.1462	2.1478	1.1056
Cl3	1.7784	2.7018		3.7743	2.3529	2.3753	2.8009
O4	2.3940	1.2090	3.7743		2.9717	2.5695	2.0307
H5	1.0915	2.1462	2.3529	2.9717		1.7837	2.6911
H6	1.0879	2.1478	2.3753	2.5695	1.7837		3.0823
H7	2.2208	1.1056	2.8009	2.0307	2.6911	3.0823

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/6-31G(2df,p)

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	122.515	C1	C2	H7	114.883
C2	C1	Cl3	109.929	C2	C1	H5	109.693
C2	C1	H6	110.041	Cl3	C1	H5	107.725
Cl3	C1	H6	109.565	O4	C2	H7	122.597
H5	C1	H6	109.853

	hartrees
Energy at 0K	-612.530722
Energy at 298.15K	-612.534209
HF Energy	-611.828657
Nuclear repulsion energy	147.380008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2950	12.38
2	A'	2972	2807	82.79
3	A'	1810	1709	82.17
4	A'	1465	1383	20.47
5	A'	1421	1342	13.81
6	A'	1322	1249	16.88
7	A'	971	917	5.40
8	A'	794	750	9.35
9	A'	653	616	37.87
10	A'	216	204	2.80
11	A"	3186	3009	0.00
12	A"	1220	1152	1.67
13	A"	1048	990	0.73
14	A"	701	662	1.62
15	A"	176	166	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.929	0.000
C2	1.359	0.262	0.000
Cl3	-1.331	-0.227	0.000
O4	1.556	-0.928	0.000
H5	-0.080	1.568	0.882
H6	-0.080	1.568	-0.882
H7	2.190	0.996	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5136	1.7631	2.4227	1.0924	1.0924	2.1912
C2	1.5136		2.7342	1.2060	2.1339	2.1339	1.1090
Cl3	1.7631	2.7342		2.9715	2.3594	2.3594	3.7278
O4	2.4227	1.2060	2.9715		3.1119	3.1119	2.0255
H5	1.0924	2.1339	2.3594	3.1119		1.7649	2.5016
H6	1.0924	2.1339	2.3594	3.1119	1.7649		2.5016
H7	2.1912	1.1090	3.7278	2.0255	2.5016	2.5016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.567	C1	C2	H7	112.419
C2	C1	Cl3	112.895	C2	C1	H5	108.859
C2	C1	H6	108.859	Cl3	C1	H5	109.170
Cl3	C1	H6	109.170	O4	C2	H7	122.014
H5	C1	H6	107.759

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)