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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	-3108.367288
Energy at 298.15K
HF Energy	-3107.632156
Nuclear repulsion energy	290.000510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	200	200
2	A'	255	255
3	A'	681	681
4	A'	772	772
5	A'	1078	1078
6	A'	1240	1240
7	A'	1333	1333
8	A'	1502	1502
9	A'	1506	1506
10	A'	3132	3132
11	A'	3140	3140
12	A"	114	114
13	A"	768	768
14	A"	988	988
15	A"	1139	1139
16	A"	1302	1302
17	A"	3193	3193
18	A"	3214	3214

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.646	0.000
C2	1.216	-0.264	0.000
Br3	-1.592	-0.448	0.000
Cl4	2.705	0.743	0.000
H5	-0.027	1.273	0.890
H6	-0.027	1.273	-0.890
H7	1.243	-0.892	0.891
H8	1.243	-0.892	-0.891

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5187	1.9315	2.7064	1.0894	1.0894	2.1683	2.1683
C2	1.5187		2.8137	1.7975	2.1678	2.1678	1.0898	1.0898
Br3	1.9315	2.8137		4.4585	2.4909	2.4909	3.0040	3.0040
Cl4	2.7064	1.7975	4.4585		2.9212	2.9212	2.3671	2.3671
H5	1.0894	2.1678	2.4909	2.9212		1.7806	2.5095	3.0772
H6	1.0894	2.1678	2.4909	2.9212	1.7806		3.0772	2.5095
H7	2.1683	1.0898	3.0040	2.3671	2.5095	3.0772		1.7811
H8	2.1683	1.0898	3.0040	2.3671	3.0772	2.5095	1.7811

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

using model chemistry: CCSD(T)/6-31G(2df,p)

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	109.105	C1	C2	H7	111.392
C1	C2	H8	111.392	C2	C1	Br3	108.690
C2	C1	Cl4	38.872	C2	C1	H6	111.379
Br3	C1	H5	107.816	Br3	C1	H6	107.816
Cl4	C2	H7	107.600	Cl4	C2	H8	107.600
H5	C1	H6	109.624	H7	C2	H8	109.601

	hartrees
Energy at 0K	-3108.365054
Energy at 298.15K
HF Energy	-3107.628888
Nuclear repulsion energy	307.091997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3192	3192
2	A	3180	3180
3	A	3120	3120
4	A	3111	3111
5	A	1492	1492
6	A	1484	1484
7	A	1344	1344
8	A	1308	1308
9	A	1221	1221
10	A	1154	1154
11	A	1054	1054
12	A	951	951
13	A	885	885
14	A	699	699
15	A	610	610
16	A	392	392
17	A	245	245
18	A	104	104

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.106	-0.387
C2	1.271	0.908	0.406
Br3	-1.333	-0.227	0.037
Cl4	2.138	-0.579	-0.088
H5	-0.442	2.078	-0.140
H6	0.180	1.056	-1.459
H7	1.948	1.745	0.221
H8	1.068	0.829	1.474

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5185	1.9261	2.7454	1.0919	1.0899	2.1467	2.1680
C2	1.5185		2.8647	1.7907	2.1444	2.1650	1.0923	1.0901
Br3	1.9261	2.8647		3.4908	2.4777	2.4847	3.8328	2.9915
Cl4	2.7454	1.7907	3.4908		3.7031	2.8948	2.3522	2.3594
H5	1.0919	2.1444	2.4777	3.7031		1.7809	2.4395	2.5384
H6	1.0899	2.1650	2.4847	2.8948	1.7809		2.5340	3.0726
H7	2.1467	1.0923	3.8328	2.3522	2.4395	2.5340		1.7840
H8	2.1680	1.0901	2.9915	2.3594	2.5384	3.0726	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.856	C1	C2	H7	109.539
C1	C2	H8	111.363	C2	C1	Br3	111.996
C2	C1	Cl4	37.257	C2	C1	H6	111.132
Br3	C1	H5	107.101	Br3	C1	H6	107.695
Cl4	C2	H7	106.836	Cl4	C2	H8	107.465
H5	C1	H6	109.423	H7	C2	H8	109.654

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

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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