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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	-3110.592125
Energy at 298.15K
HF Energy	-3109.964300
Nuclear repulsion energy	287.966028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	200	193
2	A'	253	244
3	A'	662	639
4	A'	773	746
5	A'	1084	1046
6	A'	1261	1216
7	A'	1366	1317
8	A'	1492	1439
9	A'	1496	1443
10	A'	3112	3002
11	A'	3120	3010
12	A"	121	117
13	A"	777	749
14	A"	1002	967
15	A"	1162	1121
16	A"	1314	1268
17	A"	3171	3059
18	A"	3193	3080

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	1.243	-0.232	0.000
Br3	-1.595	-0.493	0.000
Cl4	2.699	0.822	0.000
H5	-0.047	1.267	0.894
H6	-0.047	1.267	-0.894
H7	1.284	-0.858	0.893
H8	1.284	-0.858	-0.893

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5193	1.9574	2.7050	1.0912	1.0912	2.1674	2.1674
C2	1.5193		2.8493	1.7980	2.1697	2.1697	1.0915	1.0915
Br3	1.9574	2.8493		4.4907	2.5081	2.5081	3.0362	3.0362
Cl4	2.7050	1.7980	4.4907		2.9216	2.9216	2.3714	2.3714
H5	1.0912	2.1697	2.5081	2.9216		1.7873	2.5072	3.0788
H6	1.0912	2.1697	2.5081	2.9216	1.7873		3.0788	2.5072
H7	2.1674	1.0915	3.0362	2.3714	2.5072	3.0788		1.7863
H8	2.1674	1.0915	3.0362	2.3714	3.0788	2.5072	1.7863

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

using model chemistry: CCSD(T)/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	108.969	C1	C2	H7	111.171
C1	C2	H8	111.171	C2	C1	Br3	109.427
C2	C1	Cl4	38.947	C2	C1	H6	111.370
Br3	C1	H5	107.271	Br3	C1	H6	107.271
Cl4	C2	H7	107.791	Cl4	C2	H8	107.791
H5	C1	H6	109.959	H7	C2	H8	109.824

	hartrees
Energy at 0K	-3110.589182
Energy at 298.15K
HF Energy	-3109.960806
Nuclear repulsion energy	304.056146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3169	3058
2	A	3154	3042
3	A	3100	2990
4	A	3087	2978
5	A	1482	1430
6	A	1473	1421
7	A	1374	1325
8	A	1327	1280
9	A	1233	1189
10	A	1167	1126
11	A	1063	1025
12	A	958	925
13	A	890	858
14	A	700	676
15	A	587	567
16	A	392	378
17	A	249	240
18	A	106	102

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.104	-0.386
C2	1.292	0.900	0.406
Br3	-1.357	-0.225	0.036
Cl4	2.169	-0.580	-0.087
H5	-0.418	2.080	-0.138
H6	0.196	1.042	-1.461
H7	1.959	1.748	0.219
H8	1.085	0.825	1.476

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5204	1.9536	2.7539	1.0939	1.0919	2.1396	2.1680
C2	1.5204		2.9019	1.7897	2.1471	2.1697	1.0949	1.0922
Br3	1.9536	2.9019		3.5463	2.4947	2.5014	3.8632	3.0230
Cl4	2.7539	1.7897	3.5463		3.7103	2.9001	2.3573	2.3648
H5	1.0939	2.1471	2.4947	3.7103		1.7899	2.4264	2.5370
H6	1.0919	2.1697	2.5014	2.9001	1.7899		2.5360	3.0761
H7	2.1396	1.0949	3.8632	2.3573	2.4264	2.5360		1.7877
H8	2.1680	1.0922	3.0230	2.3648	2.5370	3.0761	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.350	C1	C2	H7	108.698
C1	C2	H8	111.103	C2	C1	Br3	112.704
C2	C1	Cl4	36.946	C2	C1	H6	111.258
Br3	C1	H5	106.448	Br3	C1	H6	107.010
Cl4	C2	H7	107.136	Cl4	C2	H8	107.815
H5	C1	H6	109.934	H7	C2	H8	109.640

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

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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