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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	-612.681032
Energy at 298.15K	-612.684356
HF Energy	-611.906914
Nuclear repulsion energy	143.300463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3002	0.63
2	A	3111	2928	8.21
3	A	3001	2824	50.91
4	A	1841	1733	135.51
5	A	1479	1392	8.71
6	A	1432	1348	5.23
7	A	1291	1215	18.22
8	A	1211	1140	5.79
9	A	1077	1014	27.90
10	A	1046	984	1.71
11	A	842	792	19.82
12	A	726	683	12.86
13	A	470	442	10.77
14	A	289	272	10.35
15	A	64	60	14.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.682	0.137
C2	1.157	-0.311	0.219
Cl3	-1.534	-0.173	-0.082
O4	2.247	-0.079	-0.233
H5	-0.043	1.242	1.068
H6	0.174	1.361	-0.693
H7	0.926	-1.256	0.736

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5141	1.7847	2.3849	1.0883	1.0844	2.2226
C2	1.5141		2.7120	1.2021	2.1391	2.1438	1.1016
Cl3	1.7847	2.7120		3.7854	2.3556	2.3759	2.8103
O4	2.3849	1.2021	3.7854		2.9467	2.5659	2.0168
H5	1.0883	2.1391	2.3556	2.9467		1.7786	2.7004
H6	1.0844	2.1438	2.3759	2.5659	1.7786		3.0756
H7	2.2226	1.1016	2.8103	2.0168	2.7004	3.0756

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CCSD/cc-pVTZ

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	122.390	C1	C2	H7	115.459
C2	C1	Cl3	110.322	C2	C1	H5	109.476
C2	C1	H6	110.079	Cl3	C1	H5	107.668
Cl3	C1	H6	109.371	O4	C2	H7	122.143
H5	C1	H6	109.888

	hartrees
Energy at 0K	-612.679161
Energy at 298.15K	-612.682640
HF Energy	-611.904261
Nuclear repulsion energy	147.136847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2911	18.19
2	A'	2953	2779	85.91
3	A'	1860	1751	118.82
4	A'	1468	1382	20.17
5	A'	1432	1347	15.49
6	A'	1334	1255	14.09
7	A'	973	916	5.78
8	A'	790	744	6.64
9	A'	647	609	42.95
10	A'	215	202	2.98
11	A"	3143	2958	1.29
12	A"	1230	1158	1.86
13	A"	1052	991	0.24
14	A"	711	669	1.13
15	A"	163	154	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.921	0.000
C2	1.363	0.266	0.000
Cl3	-1.343	-0.231	0.000
O4	1.578	-0.914	0.000
H5	-0.080	1.557	0.880
H6	-0.080	1.557	-0.880
H7	2.187	1.003	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5123	1.7693	2.4196	1.0893	1.0893	2.1884
C2	1.5123		2.7509	1.1987	2.1274	2.1274	1.1055
Cl3	1.7693	2.7509		2.9990	2.3597	2.3597	3.7391
O4	2.4196	1.1987	2.9990		3.1030	3.1030	2.0109
H5	1.0893	2.1274	2.3597	3.1030		1.7609	2.4944
H6	1.0893	2.1274	2.3597	3.1030	1.7609		2.4944
H7	2.1884	1.1055	3.7391	2.0109	2.4944	2.4944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.992	C1	C2	H7	112.511
C2	C1	Cl3	113.693	C2	C1	H5	108.625
C2	C1	H6	108.625	Cl3	C1	H5	108.945
Cl3	C1	H6	108.945	O4	C2	H7	121.497
H5	C1	H6	107.852

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)