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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	-3107.986825
Energy at 298.15K
HF Energy	-3107.438448
Nuclear repulsion energy	287.718776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	202	192	7.16
2	A'	255	243	0.81
3	A'	660	628	45.62
4	A'	786	749	25.46
5	A'	1102	1049	1.30
6	A'	1270	1209	43.69
7	A'	1380	1315	3.02
8	A'	1537	1464	6.01
9	A'	1541	1467	1.17
10	A'	3140	2991	4.03
11	A'	3151	3001	8.02
12	A"	116	111	6.09
13	A"	783	746	3.04
14	A"	1009	961	0.19
15	A"	1169	1113	2.29
16	A"	1331	1268	0.09
17	A"	3200	3047	1.01
18	A"	3225	3071	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.656	0.000
C2	1.239	-0.218	0.000
Br3	-1.594	-0.499	0.000
Cl4	2.701	0.823	0.000
H5	-0.062	1.278	0.895
H6	-0.062	1.278	-0.895
H7	1.276	-0.849	0.891
H8	1.276	-0.849	-0.891

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5162	1.9684	2.7061	1.0909	1.0909	2.1646	2.1646
C2	1.5162		2.8461	1.7948	2.1746	2.1746	1.0919	1.0919
Br3	1.9684	2.8461		4.4933	2.5105	2.5105	3.0246	3.0246
Cl4	2.7061	1.7948	4.4933		2.9397	2.9397	2.3702	2.3702
H5	1.0909	2.1746	2.5105	2.9397		1.7891	2.5120	3.0818
H6	1.0909	2.1746	2.5105	2.9397	1.7891		3.0818	2.5120
H7	2.1646	1.0919	3.0246	2.3702	2.5120	3.0818		1.7814
H8	2.1646	1.0919	3.0246	2.3702	3.0818	2.5120	1.7814

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	109.342	C1	C2	H7	111.146
C1	C2	H8	111.146	C2	C1	Br3	108.832
C2	C1	Cl4	38.742	C2	C1	H6	112.020
Br3	C1	H5	106.753	Br3	C1	H6	106.753
Cl4	C2	H7	107.888	Cl4	C2	H8	107.888
H5	C1	H6	110.173	H7	C2	H8	109.320

	hartrees
Energy at 0K	-3107.984273
Energy at 298.15K
HF Energy	-3107.435079
Nuclear repulsion energy	304.581333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3053	2.38
2	A	3182	3030	2.52
3	A	3134	2984	11.92
4	A	3114	2965	10.45
5	A	1526	1454	1.66
6	A	1519	1446	9.26
7	A	1391	1325	25.67
8	A	1339	1275	43.37
9	A	1252	1192	3.47
10	A	1182	1125	1.68
11	A	1078	1027	1.26
12	A	971	925	7.41
13	A	902	859	16.51
14	A	710	676	15.57
15	A	585	557	11.01
16	A	397	378	7.18
17	A	248	236	1.14
18	A	106	101	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.120	-0.384
C2	1.291	0.902	0.405
Br3	-1.350	-0.226	0.036
Cl4	2.152	-0.585	-0.088
H5	-0.422	2.088	-0.127
H6	0.189	1.064	-1.461
H7	1.971	1.742	0.230
H8	1.081	0.826	1.475

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5157	1.9633	2.7490	1.0931	1.0913	2.1414	2.1625
C2	1.5157		2.8954	1.7872	2.1510	2.1732	1.0953	1.0924
Br3	1.9633	2.8954		3.5220	2.4983	2.5039	3.8651	3.0142
Cl4	2.7490	1.7872	3.5220		3.7111	2.9077	2.3561	2.3623
H5	1.0931	2.1510	2.4983	3.7111		1.7891	2.4441	2.5332
H6	1.0913	2.1732	2.5039	2.9077	1.7891		2.5483	3.0769
H7	2.1414	1.0953	3.8651	2.3561	2.4441	2.5483		1.7836
H8	2.1625	1.0924	3.0142	2.3623	2.5332	3.0769	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.407	C1	C2	H7	109.134
C1	C2	H8	110.976	C2	C1	Br3	112.013
C2	C1	Cl4	36.946	C2	C1	H6	111.910
Br3	C1	H5	106.121	Br3	C1	H6	106.592
Cl4	C2	H7	107.197	Cl4	C2	H8	107.788
H5	C1	H6	109.973	H7	C2	H8	109.227

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)