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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	-3108.001582
Energy at 298.15K
HF Energy	-3107.438248
Nuclear repulsion energy	287.236674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	200	192
2	A'	252	242
3	A'	649	623
4	A'	774	742
5	A'	1093	1048
6	A'	1256	1205
7	A'	1367	1312
8	A'	1528	1466
9	A'	1532	1470
10	A'	3122	2995
11	A'	3134	3006
12	A"	115	111
13	A"	777	746
14	A"	1000	959
15	A"	1158	1111
16	A"	1322	1268
17	A"	3183	3053
18	A"	3209	3078

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	1.239	-0.216	0.000
Br3	-1.595	-0.503	0.000
Cl4	2.704	0.829	0.000
H5	-0.064	1.280	0.896
H6	-0.064	1.280	-0.896
H7	1.277	-0.847	0.892
H8	1.277	-0.847	-0.892

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5175	1.9738	2.7088	1.0923	1.0923	2.1672	2.1672
C2	1.5175		2.8486	1.7990	2.1777	2.1777	1.0934	1.0934
Br3	1.9738	2.8486		4.5001	2.5157	2.5157	3.0269	3.0269
Cl4	2.7088	1.7990	4.5001		2.9439	2.9439	2.3747	2.3747
H5	1.0923	2.1777	2.5157	2.9439		1.7929	2.5147	3.0861
H6	1.0923	2.1777	2.5157	2.9439	1.7929		3.0861	2.5147
H7	2.1672	1.0934	3.0269	2.3747	2.5147	3.0861		1.7849
H8	2.1672	1.0934	3.0269	2.3747	3.0861	2.5147	1.7849

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

using model chemistry: QCISD(T)/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	109.229	C1	C2	H7	111.168
C1	C2	H8	111.168	C2	C1	Br3	108.648
C2	C1	Cl4	38.835	C2	C1	H6	112.081
Br3	C1	H5	106.708	Br3	C1	H6	106.708
Cl4	C2	H7	107.874	Cl4	C2	H8	107.874
H5	C1	H6	110.309	H7	C2	H8	109.413

	hartrees
Energy at 0K	-3107.999032
Energy at 298.15K
HF Energy	-3107.434875
Nuclear repulsion energy	304.279403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3188	3058
2	A	3165	3036
3	A	3115	2988
4	A	3095	2969
5	A	1517	1455
6	A	1509	1448
7	A	1379	1323
8	A	1327	1273
9	A	1239	1189
10	A	1170	1123
11	A	1068	1024
12	A	963	924
13	A	893	857
14	A	701	672
15	A	578	555
16	A	393	377
17	A	246	236
18	A	105	101

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	1.125	-0.385
C2	1.293	0.904	0.406
Br3	-1.350	-0.226	0.036
Cl4	2.151	-0.588	-0.088
H5	-0.423	2.093	-0.125
H6	0.190	1.069	-1.463
H7	1.975	1.745	0.230
H8	1.081	0.829	1.477

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5174	1.9675	2.7520	1.0946	1.0927	2.1443	2.1647
C2	1.5174		2.8978	1.7908	2.1537	2.1764	1.0969	1.0939
Br3	1.9675	2.8978		3.5209	2.5027	2.5086	3.8701	3.0158
Cl4	2.7520	1.7908	3.5209		3.7162	2.9117	2.3605	2.3664
H5	1.0946	2.1537	2.5027	3.7162		1.7926	2.4494	2.5349
H6	1.0927	2.1764	2.5086	2.9117	1.7926		2.5517	3.0809
H7	2.1443	1.0969	3.8701	2.3605	2.4494	2.5517		1.7870
H8	2.1647	1.0939	3.0158	2.3664	2.5349	3.0809	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.322	C1	C2	H7	109.158
C1	C2	H8	110.951	C2	C1	Br3	111.868
C2	C1	Cl4	37.010	C2	C1	H6	111.960
Br3	C1	H5	106.100	Br3	C1	H6	106.596
Cl4	C2	H7	107.206	Cl4	C2	H8	107.780
H5	C1	H6	110.073	H7	C2	H8	109.317

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

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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