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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-3110.883274
Energy at 298.15K
HF Energy	-3110.079024
Nuclear repulsion energy	289.649391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	197	186	6.07
2	A'	255	240	0.75
3	A'	679	639	45.71
4	A'	778	732	22.69
5	A'	1091	1027	1.18
6	A'	1250	1177	43.28
7	A'	1344	1265	1.17
8	A'	1505	1417	3.69
9	A'	1512	1423	3.00
10	A'	3129	2945	2.58
11	A'	3139	2954	8.73
12	A"	113	106	5.32
13	A"	773	728	2.39
14	A"	994	936	0.27
15	A"	1148	1081	1.98
16	A"	1313	1236	0.01
17	A"	3185	2997	0.43
18	A"	3209	3020	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.228	-0.240	0.000
Br3	-1.589	-0.476	0.000
Cl4	2.694	0.793	0.000
H5	-0.046	1.262	0.888
H6	-0.046	1.262	-0.888
H7	1.269	-0.865	0.886
H8	1.269	-0.865	-0.886

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5115	1.9421	2.6980	1.0844	1.0844	2.1592	2.1592
C2	1.5115		2.8268	1.7932	2.1606	2.1606	1.0851	1.0851
Br3	1.9421	2.8268		4.4666	2.4877	2.4877	3.0168	3.0168
Cl4	2.6980	1.7932	4.4666		2.9179	2.9179	2.3591	2.3591
H5	1.0844	2.1606	2.4877	2.9179		1.7753	2.5004	3.0658
H6	1.0844	2.1606	2.4877	2.9179	1.7753		3.0658	2.5004
H7	2.1592	1.0851	3.0168	2.3591	2.5004	3.0658		1.7725
H8	2.1592	1.0851	3.0168	2.3591	3.0658	2.5004	1.7725

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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	Cl4	109.160	C1	C2	H7	111.459
C1	C2	H8	111.459	C2	C1	Br3	109.240
C2	C1	Cl4	38.889	C2	C1	H6	111.621
Br3	C1	H5	107.136	Br3	C1	H6	107.136
Cl4	C2	H7	107.537	Cl4	C2	H8	107.537
H5	C1	H6	109.883	H7	C2	H8	109.529

	hartrees
Energy at 0K	-3110.880592
Energy at 298.15K
HF Energy	-3110.075504
Nuclear repulsion energy	305.882557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3001	2.12
2	A	3170	2983	1.63
3	A	3121	2938	14.82
4	A	3107	2924	8.05
5	A	1497	1409	3.30
6	A	1485	1398	6.90
7	A	1358	1278	19.42
8	A	1321	1244	45.87
9	A	1234	1161	1.71
10	A	1165	1097	1.29
11	A	1067	1004	1.50
12	A	956	899	6.99
13	A	892	839	15.74
14	A	703	661	16.31
15	A	604	569	8.97
16	A	392	369	5.83
17	A	245	231	0.97
18	A	102	96	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	1.097	-0.386
C2	1.277	0.898	0.405
Br3	-1.348	-0.225	0.036
Cl4	2.160	-0.574	-0.087
H5	-0.428	2.064	-0.145
H6	0.187	1.033	-1.454
H7	1.943	1.739	0.228
H8	1.073	0.817	1.468

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5113	1.9375	2.7438	1.0867	1.0850	2.1329	2.1587
C2	1.5113		2.8785	1.7859	2.1376	2.1586	1.0879	1.0856
Br3	1.9375	2.8785		3.5280	2.4733	2.4817	3.8376	3.0000
Cl4	2.7438	1.7859	3.5280		3.6963	2.8882	2.3446	2.3528
H5	1.0867	2.1376	2.4733	3.6963		1.7760	2.4226	2.5325
H6	1.0850	2.1586	2.4817	2.8882	1.7760		2.5319	3.0610
H7	2.1329	1.0879	3.8376	2.3446	2.4226	2.5319		1.7736
H8	2.1587	1.0856	3.0000	2.3528	2.5325	3.0610	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.375	C1	C2	H7	109.206
C1	C2	H8	111.403	C2	C1	Br3	112.574
C2	C1	Cl4	37.005	C2	C1	H6	111.433
Br3	C1	H5	106.306	Br3	C1	H6	106.982
Cl4	C2	H7	106.816	Cl4	C2	H8	107.528
H5	C1	H6	109.731	H7	C2	H8	109.372

All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)