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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	-3110.466419
Energy at 298.15K
HF Energy	-3109.961651
Nuclear repulsion energy	288.694208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	205	189	6.53
2	A'	262	241	0.75
3	A'	690	636	54.30
4	A'	798	735	25.69
5	A'	1118	1031	1.26
6	A'	1275	1175	51.70
7	A'	1378	1270	1.03
8	A'	1527	1408	5.78
9	A'	1536	1416	0.43
10	A'	3210	2959	5.14
11	A'	3216	2965	8.71
12	A"	118	109	5.64
13	A"	790	728	2.70
14	A"	1016	936	0.32
15	A"	1170	1079	2.22
16	A"	1334	1230	0.02
17	A"	3274	3018	0.62
18	A"	3296	3039	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.638	0.000
C2	1.237	-0.238	0.000
Br3	-1.594	-0.481	0.000
Cl4	2.700	0.802	0.000
H5	-0.049	1.265	0.894
H6	-0.049	1.265	-0.894
H7	1.280	-0.868	0.892
H8	1.280	-0.868	-0.892

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5158	1.9472	2.7046	1.0926	1.0926	2.1685	2.1685
C2	1.5158		2.8408	1.7946	2.1703	2.1703	1.0931	1.0931
Br3	1.9472	2.8408		4.4806	2.4966	2.4966	3.0334	3.0334
Cl4	2.7046	1.7946	4.4806		2.9269	2.9269	2.3665	2.3665
H5	1.0926	2.1703	2.4966	2.9269		1.7873	2.5128	3.0828
H6	1.0926	2.1703	2.4966	2.9269	1.7873		3.0828	2.5128
H7	2.1685	1.0931	3.0334	2.3665	2.5128	3.0828		1.7847
H8	2.1685	1.0931	3.0334	2.3665	3.0828	2.5128	1.7847

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

using model chemistry: CISD/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	109.279	C1	C2	H7	111.413
C1	C2	H8	111.413	C2	C1	Br3	109.609
C2	C1	Cl4	38.781	C2	C1	H6	111.590
Br3	C1	H5	107.049	Br3	C1	H6	107.049
Cl4	C2	H7	107.572	Cl4	C2	H8	107.572
H5	C1	H6	109.749	H7	C2	H8	109.441

	hartrees
Energy at 0K	-3110.463546
Energy at 298.15K
HF Energy	-3109.958307
Nuclear repulsion energy	304.643354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3019	2.50
2	A	3259	3004	1.91
3	A	3202	2951	18.05
4	A	3186	2936	7.70
5	A	1518	1400	1.41
6	A	1507	1389	7.93
7	A	1388	1279	25.12
8	A	1346	1241	54.66
9	A	1263	1164	1.99
10	A	1186	1093	1.58
11	A	1095	1009	1.64
12	A	978	901	8.24
13	A	909	838	17.98
14	A	719	663	20.28
15	A	613	565	12.33
16	A	403	371	6.48
17	A	254	234	1.00
18	A	105	97	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.096	-0.385
C2	1.284	0.897	0.403
Br3	-1.356	-0.225	0.036
Cl4	2.173	-0.574	-0.087
H5	-0.427	2.071	-0.139
H6	0.186	1.036	-1.461
H7	1.950	1.747	0.220
H8	1.084	0.821	1.476

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5154	1.9424	2.7526	1.0947	1.0931	2.1388	2.1680
C2	1.5154		2.8919	1.7874	2.1451	2.1685	1.0958	1.0936
Br3	1.9424	2.8919		3.5482	2.4826	2.4913	3.8542	3.0199
Cl4	2.7526	1.7874	3.5482		3.7096	2.9035	2.3526	2.3610
H5	1.0947	2.1451	2.4826	3.7096		1.7875	2.4262	2.5404
H6	1.0931	2.1685	2.4913	2.9035	1.7875		2.5392	3.0787
H7	2.1388	1.0958	3.8542	2.3526	2.4262	2.5392		1.7848
H8	2.1680	1.0936	3.0199	2.3610	2.5404	3.0787	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.644	C1	C2	H7	108.926
C1	C2	H8	111.379	C2	C1	Br3	112.932
C2	C1	Cl4	36.819	C2	C1	H6	111.441
Br3	C1	H5	106.275	Br3	C1	H6	106.957
Cl4	C2	H7	106.909	Cl4	C2	H8	107.626
H5	C1	H6	109.575	H7	C2	H8	109.215

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

using model chemistry: CISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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