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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	-3110.572712
Energy at 298.15K
HF Energy	-3109.964432
Nuclear repulsion energy	288.484929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	202	202	6.23
2	A'	257	257	0.67
3	A'	676	676	43.10
4	A'	790	790	24.50
5	A'	1093	1093	1.08
6	A'	1277	1277	55.09
7	A'	1383	1383	3.44
8	A'	1507	1507	4.18
9	A'	1510	1510	0.00
10	A'	3130	3130	2.11
11	A'	3138	3138	13.46
12	A"	121	121	5.03
13	A"	784	784	2.83
14	A"	1014	1014	0.25
15	A"	1176	1176	3.93
16	A"	1327	1327	0.21
17	A"	3187	3187	0.55
18	A"	3209	3209	4.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.243	-0.233	0.000
Br3	-1.593	-0.489	0.000
Cl4	2.696	0.815	0.000
H5	-0.047	1.264	0.891
H6	-0.047	1.264	-0.891
H7	1.284	-0.860	0.891
H8	1.284	-0.860	-0.891

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5182	1.9520	2.7020	1.0898	1.0898	2.1654	2.1654
C2	1.5182		2.8474	1.7923	2.1678	2.1678	1.0901	1.0901
Br3	1.9520	2.8474		4.4833	2.5018	2.5018	3.0348	3.0348
Cl4	2.7020	1.7923	4.4833		2.9190	2.9190	2.3652	2.3652
H5	1.0898	2.1678	2.5018	2.9190		1.7830	2.5063	3.0756
H6	1.0898	2.1678	2.5018	2.9190	1.7830		3.0756	2.5063
H7	2.1654	1.0901	3.0348	2.3652	2.5063	3.0756		1.7822
H8	2.1654	1.0901	3.0348	2.3652	3.0756	2.5063	1.7822

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

using model chemistry: CCSD/6-311G**

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	109.133	C1	C2	H7	111.178
C1	C2	H8	111.178	C2	C1	Br3	109.642
C2	C1	Cl4	38.805	C2	C1	H6	111.385
Br3	C1	H5	107.241	Br3	C1	H6	107.241
Cl4	C2	H7	107.784	Cl4	C2	H8	107.784
H5	C1	H6	109.774	H7	C2	H8	109.661

	hartrees
Energy at 0K	-3110.569802
Energy at 298.15K
HF Energy	-3109.960979
Nuclear repulsion energy	304.510462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3188	4.73
2	A	3173	3173	2.67
3	A	3121	3121	18.88
4	A	3108	3108	9.20
5	A	1496	1496	0.48
6	A	1487	1487	7.59
7	A	1389	1389	28.09
8	A	1343	1343	48.56
9	A	1249	1249	4.39
10	A	1181	1181	2.95
11	A	1076	1076	1.05
12	A	969	969	7.27
13	A	900	900	17.37
14	A	712	712	17.22
15	A	598	598	9.46
16	A	397	397	5.50
17	A	251	251	0.87
18	A	107	107	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.099	-0.386
C2	1.289	0.897	0.405
Br3	-1.357	-0.224	0.036
Cl4	2.170	-0.577	-0.087
H5	-0.418	2.073	-0.140
H6	0.194	1.037	-1.458
H7	1.953	1.745	0.221
H8	1.084	0.821	1.474

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5181	1.9477	2.7502	1.0922	1.0903	2.1366	2.1654
C2	1.5181		2.8972	1.7855	2.1440	2.1666	1.0932	1.0907
Br3	1.9477	2.8972		3.5464	2.4882	2.4955	3.8560	3.0191
Cl4	2.7502	1.7855	3.5464		3.7042	2.8967	2.3523	2.3598
H5	1.0922	2.1440	2.4882	3.7042		1.7849	2.4207	2.5354
H6	1.0903	2.1666	2.4955	2.8967	1.7849		2.5336	3.0720
H7	2.1366	1.0932	3.8560	2.3523	2.4207	2.5336		1.7831
H8	2.1654	1.0907	3.0191	2.3598	2.5354	3.0720	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.458	C1	C2	H7	108.721
C1	C2	H8	111.145	C2	C1	Br3	112.840
C2	C1	Cl4	36.869	C2	C1	H6	111.264
Br3	C1	H5	106.447	Br3	C1	H6	107.051
Cl4	C2	H7	107.138	Cl4	C2	H8	107.804
H5	C1	H6	109.734	H7	C2	H8	109.468

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

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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