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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	-605.123827
Energy at 298.15K	-605.126990
HF Energy	-604.936063
Nuclear repulsion energy	138.715923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3073	0.13
2	A	3396	2961	0.13
3	A	3325	2899	22.92
4	A	1743	1520	19.62
5	A	1651	1439	1.26
6	A	1489	1299	10.06
7	A	1398	1219	20.85
8	A	1276	1113	7.17
9	A	1098	958	13.19
10	A	1016	886	1.67
11	A	932	812	14.49
12	A	784	684	5.02
13	A	461	402	5.24
14	A	285	249	5.66
15	A	73	63	5.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.749	0.111
C2	1.212	-0.215	0.352
Cl3	-1.556	-0.216	-0.090
O4	2.274	-0.171	-0.326
H5	-0.152	1.422	0.982
H6	0.144	1.356	-0.805
H7	1.044	-0.946	1.188

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5737	1.8349	2.4985	1.1098	1.1089	2.2674
C2	1.5737		2.8023	1.2608	2.2213	2.2244	1.1225
Cl3	1.8349	2.8023		3.8366	2.4089	2.4231	2.9872
O4	2.4985	1.2608	3.8366		3.1823	2.6636	2.0986
H5	1.1098	2.2213	2.4089	3.1823		1.8122	2.6605
H6	1.1089	2.2244	2.4231	2.6636	1.8122		3.1749
H7	2.2674	1.1225	2.9872	2.0986	2.6605	3.1749

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2/STO-3G

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	123.264	C1	C2	H7	113.427
C2	C1	Cl3	110.365	C2	C1	H5	110.552
C2	C1	H6	110.846	Cl3	C1	H5	107.197
Cl3	C1	H6	108.259	O4	C2	H7	123.309
H5	C1	H6	109.524

	hartrees
Energy at 0K	-605.123296
Energy at 298.15K	-605.126507
HF Energy	-604.934719
Nuclear repulsion energy	142.571343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	2957	0.53
2	A'	3302	2879	26.97
3	A'	1755	1530	27.64
4	A'	1655	1443	6.43
5	A'	1480	1290	32.11
6	A'	1423	1240	3.30
7	A'	1031	899	4.79
8	A'	840	733	7.95
9	A'	654	570	22.40
10	A'	194	169	0.62
11	A"	3510	3060	0.00
12	A"	1282	1118	0.11
13	A"	1044	910	0.24
14	A"	749	653	1.16
15	A"	121	106	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.979	0.000
C2	1.409	0.275	0.000
Cl3	-1.367	-0.237	0.000
O4	1.593	-0.970	0.000
H5	-0.106	1.618	0.901
H6	-0.106	1.618	-0.901
H7	2.248	1.023	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5752	1.8290	2.5167	1.1100	1.1100	2.2489
C2	1.5752		2.8230	1.2583	2.2164	2.2164	1.1240
Cl3	1.8290	2.8230		3.0493	2.4165	2.4165	3.8285
O4	2.5167	1.2583	3.0493		3.2241	3.2241	2.0977
H5	1.1100	2.2164	2.4165	3.2241		1.8028	2.5906
H6	1.1100	2.2164	2.4165	3.2241	1.8028		2.5906
H7	2.2489	1.1240	3.8285	2.0977	2.5906	2.5906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.922	C1	C2	H7	111.760
C2	C1	Cl3	111.832	C2	C1	H5	110.052
C2	C1	H6	110.052	Cl3	C1	H5	108.112
Cl3	C1	H6	108.112	O4	C2	H7	123.318
H5	C1	H6	108.593

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)