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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	-3110.624400
Energy at 298.15K
HF Energy	-3109.971533
Nuclear repulsion energy	286.313037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	193	186
2	A'	248	238
3	A'	647	622
4	A'	739	711
5	A'	1078	1038
6	A'	1215	1169
7	A'	1307	1258
8	A'	1461	1406
9	A'	1469	1413
10	A'	3092	2976
11	A'	3103	2986
12	A"	109	105
13	A"	754	726
14	A"	970	934
15	A"	1116	1074
16	A"	1275	1227
17	A"	3158	3039
18	A"	3181	3061

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	1.237	-0.238	0.000
Br3	-1.602	-0.493	0.000
Cl4	2.718	0.820	0.000
H5	-0.054	1.276	0.904
H6	-0.054	1.276	-0.904
H7	1.286	-0.864	0.903
H8	1.286	-0.864	-0.903

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5242	1.9696	2.7228	1.0995	1.0995	2.1843	2.1843
C2	1.5242		2.8511	1.8195	2.1858	2.1858	1.1001	1.1001
Br3	1.9696	2.8511		4.5151	2.5185	2.5185	3.0495	3.0495
Cl4	2.7228	1.8195	4.5151		2.9511	2.9511	2.3875	2.3875
H5	1.0995	2.1858	2.5185	2.9511		1.8075	2.5260	3.1055
H6	1.0995	2.1858	2.5185	2.9511	1.8075		3.1055	2.5260
H7	2.1843	1.1001	3.0495	2.3875	2.5260	3.1055		1.8058
H8	2.1843	1.1001	3.0495	2.3875	3.1055	2.5260	1.8058

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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	108.714	C1	C2	H7	111.656
C1	C2	H8	111.656	C2	C1	Br3	108.709
C2	C1	Cl4	39.267	C2	C1	H6	111.814
Br3	C1	H5	106.834	Br3	C1	H6	106.834
Cl4	C2	H7	107.137	Cl4	C2	H8	107.137
H5	C1	H6	110.566	H7	C2	H8	110.317

	hartrees
Energy at 0K	-3110.621392
Energy at 298.15K
HF Energy	-3109.967758
Nuclear repulsion energy	302.730074

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.112	-0.395
C2	1.284	0.912	0.415
Br3	-1.359	-0.227	0.037
Cl4	2.177	-0.582	-0.088
H5	-0.435	2.091	-0.154
H6	0.199	1.035	-1.476
H7	1.969	1.759	0.240
H8	1.071	0.816	1.490

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5236	1.9631	2.7680	1.1022	1.1002	2.1589	2.1839
C2	1.5236		2.9034	1.8114	2.1612	2.1840	1.1030	1.1007
Br3	1.9631	2.9034		3.5566	2.5027	2.5119	3.8811	3.0176
Cl4	2.7680	1.8114	3.5566		3.7381	2.9077	2.3727	2.3807
H5	1.1022	2.1612	2.5027	3.7381		1.8076	2.4587	2.5686
H6	1.1002	2.1840	2.5119	2.9077	1.8076		2.5696	3.0999
H7	2.1589	1.1030	3.8811	2.3727	2.4587	2.5696		1.8055
H8	2.1839	1.1007	3.0176	2.3807	2.5686	3.0999	1.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.907	C1	C2	H7	109.515
C1	C2	H8	111.634	C2	C1	Br3	112.143
C2	C1	Cl4	37.383	C2	C1	H6	111.673
Br3	C1	H5	106.031	Br3	C1	H6	106.757
Cl4	C2	H7	106.459	Cl4	C2	H8	107.139
H5	C1	H6	110.315	H7	C2	H8	110.034

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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