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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	-3110.541960
Energy at 298.15K
HF Energy	-3109.958460
Nuclear repulsion energy	288.307894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	202	192	6.73
2	A'	256	244	0.71
3	A'	673	641	45.38
4	A'	786	749	24.38
5	A'	1094	1043	1.10
6	A'	1281	1222	47.61
7	A'	1386	1321	2.58
8	A'	1518	1448	6.19
9	A'	1520	1449	1.16
10	A'	3117	2972	2.58
11	A'	3125	2980	12.97
12	A"	119	114	5.61
13	A"	783	746	4.09
14	A"	1018	971	0.25
15	A"	1182	1127	4.55
16	A"	1333	1271	0.20
17	A"	3175	3028	0.55
18	A"	3198	3049	4.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.241	-0.231	0.000
Br3	-1.593	-0.491	0.000
Cl4	2.697	0.819	0.000
H5	-0.049	1.267	0.892
H6	-0.049	1.267	-0.892
H7	1.286	-0.858	0.891
H8	1.286	-0.858	-0.891

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5170	1.9546	2.7027	1.0904	1.0904	2.1668	2.1668
C2	1.5170		2.8467	1.7946	2.1688	2.1688	1.0908	1.0908
Br3	1.9546	2.8467		4.4858	2.5039	2.5039	3.0363	3.0363
Cl4	2.7027	1.7946	4.4858		2.9217	2.9217	2.3660	2.3660
H5	1.0904	2.1688	2.5039	2.9217		1.7833	2.5095	3.0784
H6	1.0904	2.1688	2.5039	2.9217	1.7833		3.0784	2.5095
H7	2.1668	1.0908	3.0363	2.3660	2.5095	3.0784		1.7826
H8	2.1668	1.0908	3.0363	2.3660	3.0784	2.5095	1.7826

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	109.111	C1	C2	H7	111.335
C1	C2	H8	111.335	C2	C1	Br3	109.524
C2	C1	Cl4	38.859	C2	C1	H6	111.517
Br3	C1	H5	107.192	Br3	C1	H6	107.192
Cl4	C2	H7	107.660	Cl4	C2	H8	107.660
H5	C1	H6	109.712	H7	C2	H8	109.599

	hartrees
Energy at 0K	-3110.539038
Energy at 298.15K
HF Energy	-3109.954873
Nuclear repulsion energy	304.190555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3028	4.35
2	A	3159	3013	2.47
3	A	3107	2963	18.23
4	A	3093	2949	9.83
5	A	1506	1436	1.18
6	A	1500	1430	11.29
7	A	1392	1327	25.70
8	A	1349	1286	43.27
9	A	1256	1197	3.88
10	A	1187	1132	3.30
11	A	1078	1028	0.94
12	A	969	924	8.75
13	A	904	862	20.60
14	A	708	675	17.33
15	A	595	568	9.65
16	A	397	379	5.97
17	A	251	239	1.02
18	A	105	101	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.098	-0.386
C2	1.288	0.896	0.406
Br3	-1.359	-0.224	0.036
Cl4	2.174	-0.576	-0.087
H5	-0.417	2.074	-0.144
H6	0.195	1.036	-1.460
H7	1.954	1.746	0.226
H8	1.084	0.818	1.475

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5165	1.9503	2.7517	1.0928	1.0909	2.1373	2.1665
C2	1.5165		2.8983	1.7876	2.1446	2.1670	1.0940	1.0914
Br3	1.9503	2.8983		3.5528	2.4903	2.4978	3.8588	3.0205
Cl4	2.7517	1.7876	3.5528		3.7070	2.8982	2.3532	2.3607
H5	1.0928	2.1446	2.4903	3.7070		1.7840	2.4220	2.5405
H6	1.0909	2.1670	2.4978	2.8982	1.7840		2.5376	3.0742
H7	2.1373	1.0940	3.8588	2.3532	2.4220	2.5376		1.7826
H8	2.1665	1.0914	3.0205	2.3607	2.5405	3.0742	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.521	C1	C2	H7	108.844
C1	C2	H8	111.309	C2	C1	Br3	112.846
C2	C1	Cl4	36.876	C2	C1	H6	111.373
Br3	C1	H5	106.402	Br3	C1	H6	107.019
Cl4	C2	H7	107.027	Cl4	C2	H8	107.702
H5	C1	H6	109.557	H7	C2	H8	109.312

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)