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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	-3107.557092
Energy at 298.15K
HF Energy	-3107.256724
Nuclear repulsion energy	279.817403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	188	181	8.29
2	A'	233	225	0.98
3	A'	595	573	57.28
4	A'	677	653	13.92
5	A'	1088	1049	1.19
6	A'	1265	1219	44.28
7	A'	1349	1300	1.89
8	A'	1532	1476	7.68
9	A'	1537	1481	2.53
10	A'	3117	3003	0.53
11	A'	3123	3009	8.61
12	A"	108	104	7.34
13	A"	780	752	4.22
14	A"	973	938	0.12
15	A"	1137	1096	1.82
16	A"	1330	1281	0.01
17	A"	3184	3068	0.18
18	A"	3205	3089	4.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.677	0.000
C2	1.226	-0.222	0.000
Br3	-1.635	-0.528	0.000
Cl4	2.790	0.873	0.000
H5	-0.076	1.290	0.902
H6	-0.076	1.290	-0.902
H7	1.296	-0.838	0.901
H8	1.296	-0.838	-0.901

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5198	2.0309	2.7970	1.0938	1.0938	2.1880	2.1880
C2	1.5198		2.8770	1.9097	2.1896	2.1896	1.0941	1.0941
Br3	2.0309	2.8770		4.6416	2.5596	2.5596	3.0821	3.0821
Cl4	2.7970	1.9097	4.6416		3.0332	3.0332	2.4441	2.4441
H5	1.0938	2.1896	2.5596	3.0332		1.8048	2.5321	3.1088
H6	1.0938	2.1896	2.5596	3.0332	1.8048		3.1088	2.5321
H7	2.1880	1.0941	3.0821	2.4441	2.5321	3.1088		1.8026
H8	2.1880	1.0941	3.0821	2.4441	3.1088	2.5321	1.8026

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	108.753	C1	C2	H7	112.640
C1	C2	H8	112.640	C2	C1	Br3	107.366
C2	C1	Cl4	40.280	C2	C1	H6	112.790
Br3	C1	H5	106.084	Br3	C1	H6	106.084
Cl4	C2	H7	105.685	Cl4	C2	H8	105.685
H5	C1	H6	111.186	H7	C2	H8	110.929

	hartrees
Energy at 0K	-3107.553439
Energy at 298.15K
HF Energy	-3107.252382
Nuclear repulsion energy	296.273816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3063	3.75
2	A	3166	3051	0.74
3	A	3099	2986	15.28
4	A	3090	2977	3.24
5	A	1522	1466	4.56
6	A	1513	1458	7.20
7	A	1362	1312	24.62
8	A	1334	1286	43.71
9	A	1222	1178	1.73
10	A	1157	1115	1.41
11	A	1068	1029	1.82
12	A	947	913	6.53
13	A	874	842	17.39
14	A	607	585	20.83
15	A	533	514	10.30
16	A	373	359	8.37
17	A	237	229	1.34
18	A	91	88	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.153	-0.406
C2	1.276	0.962	0.423
Br3	-1.384	-0.238	0.037
Cl4	2.229	-0.598	-0.087
H5	-0.453	2.117	-0.169
H6	0.199	1.064	-1.481
H7	1.979	1.787	0.257
H8	1.064	0.844	1.490

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5209	2.0218	2.8410	1.0972	1.0944	2.1676	2.1886
C2	1.5209		2.9435	1.8980	2.1621	2.1895	1.0972	1.0947
Br3	2.0218	2.9435		3.6335	2.5403	2.5506	3.9321	3.0455
Cl4	2.8410	1.8980	3.6335		3.8175	2.9712	2.4235	2.4346
H5	1.0972	2.1621	2.5403	3.8175		1.8036	2.4909	2.5836
H6	1.0944	2.1895	2.5506	2.9712	1.8036		2.5901	3.1021
H7	2.1676	1.0972	3.9321	2.4235	2.4909	2.5901		1.8029
H8	2.1886	1.0947	3.0455	2.4346	2.5836	3.1021	1.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.925	C1	C2	H7	110.728
C1	C2	H8	112.574	C2	C1	Br3	111.599
C2	C1	Cl4	38.299	C2	C1	H6	112.672
Br3	C1	H5	105.179	Br3	C1	H6	106.005
Cl4	C2	H7	104.838	Cl4	C2	H8	105.729
H5	C1	H6	110.764	H7	C2	H8	110.675

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)