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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	-3108.019194
Energy at 298.15K
HF Energy	-3107.445316
Nuclear repulsion energy	288.082923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	199	188	6.80
2	A'	255	240	0.80
3	A'	662	623	44.54
4	A'	788	742	24.90
5	A'	1102	1038	1.30
6	A'	1274	1199	50.74
7	A'	1384	1303	3.27
8	A'	1543	1453	3.99
9	A'	1548	1457	1.46
10	A'	3177	2991	4.49
11	A'	3188	3001	9.51
12	A"	116	110	5.71
13	A"	781	736	2.18
14	A"	1011	951	0.20
15	A"	1172	1103	2.18
16	A"	1336	1258	0.07
17	A"	3241	3051	1.28
18	A"	3267	3075	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.656	0.000
C2	1.237	-0.218	0.000
Br3	-1.593	-0.496	0.000
Cl4	2.701	0.817	0.000
H5	-0.061	1.273	0.890
H6	-0.061	1.273	-0.890
H7	1.271	-0.846	0.886
H8	1.271	-0.846	-0.886

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5147	1.9658	2.7058	1.0853	1.0853	2.1575	2.1575
C2	1.5147		2.8438	1.7929	2.1684	2.1684	1.0863	1.0863
Br3	1.9658	2.8438		4.4903	2.5044	2.5044	3.0185	3.0185
Cl4	2.7058	1.7929	4.4903		2.9373	2.9373	2.3651	2.3651
H5	1.0853	2.1684	2.5044	2.9373		1.7809	2.5025	3.0691
H6	1.0853	2.1684	2.5044	2.9373	1.7809		3.0691	2.5025
H7	2.1575	1.0863	3.0185	2.3651	2.5025	3.0691		1.7727
H8	2.1575	1.0863	3.0185	2.3651	3.0691	2.5025	1.7727

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

using model chemistry: QCISD/6-31G**

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	109.493	C1	C2	H7	111.018
C1	C2	H8	111.018	C2	C1	Br3	108.892
C2	C1	Cl4	38.655	C2	C1	H6	111.958
Br3	C1	H5	106.747	Br3	C1	H6	106.747
Cl4	C2	H7	107.926	Cl4	C2	H8	107.926
H5	C1	H6	110.255	H7	C2	H8	109.357

	hartrees
Energy at 0K	-3108.016615
Energy at 298.15K
HF Energy	-3107.441975
Nuclear repulsion energy	304.962055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3057	3.05
2	A	3224	3035	3.26
3	A	3171	2985	13.37
4	A	3151	2967	11.78
5	A	1532	1442	1.31
6	A	1523	1434	6.81
7	A	1396	1314	28.27
8	A	1344	1265	48.54
9	A	1255	1181	3.93
10	A	1185	1115	1.68
11	A	1079	1016	1.17
12	A	972	915	6.54
13	A	901	848	14.71
14	A	711	670	15.58
15	A	587	552	10.92
16	A	396	372	6.72
17	A	246	232	1.01
18	A	106	100	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.120	-0.384
C2	1.290	0.901	0.404
Br3	-1.348	-0.226	0.036
Cl4	2.150	-0.584	-0.088
H5	-0.420	2.082	-0.124
H6	0.186	1.065	-1.454
H7	1.965	1.738	0.228
H8	1.080	0.827	1.468

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5147	1.9609	2.7478	1.0875	1.0858	2.1352	2.1555
C2	1.5147		2.8928	1.7855	2.1446	2.1677	1.0895	1.0868
Br3	1.9609	2.8928		3.5192	2.4924	2.4986	3.8566	3.0090
Cl4	2.7478	1.7855	3.5192		3.7038	2.9059	2.3511	2.3574
H5	1.0875	2.1446	2.4924	3.7038		1.7809	2.4357	2.5217
H6	1.0858	2.1677	2.4986	2.9059	1.7809		2.5391	3.0648
H7	2.1352	1.0895	3.8566	2.3511	2.4357	2.5391		1.7750
H8	2.1555	1.0868	3.0090	2.3574	2.5217	3.0648	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.478	C1	C2	H7	109.064
C1	C2	H8	110.831	C2	C1	Br3	112.032
C2	C1	Cl4	36.901	C2	C1	H6	111.875
Br3	C1	H5	106.120	Br3	C1	H6	106.633
Cl4	C2	H7	107.236	Cl4	C2	H8	107.829
H5	C1	H6	110.058	H7	C2	H8	109.300

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

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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