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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	-3110.988777
Energy at 298.15K
HF Energy	-3110.079084
Nuclear repulsion energy	290.673710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	198	187	5.95
2	A'	256	243	0.77
3	A'	684	649	44.16
4	A'	785	744	22.51
5	A'	1102	1045	1.24
6	A'	1259	1194	41.80
7	A'	1356	1286	1.16
8	A'	1516	1437	3.19
9	A'	1523	1444	4.11
10	A'	3150	2986	2.41
11	A'	3160	2996	8.76
12	A"	119	112	5.23
13	A"	776	735	2.51
14	A"	998	946	0.27
15	A"	1159	1099	2.05
16	A"	1324	1256	0.02
17	A"	3185	3019	0.37
18	A"	3211	3044	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.222	-0.238	0.000
Br3	-1.583	-0.475	0.000
Cl4	2.685	0.789	0.000
H5	-0.044	1.257	0.884
H6	-0.044	1.257	-0.884
H7	1.260	-0.860	0.883
H8	1.260	-0.860	-0.883

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5046	1.9359	2.6896	1.0799	1.0799	2.1484	2.1484
C2	1.5046		2.8154	1.7878	2.1501	2.1501	1.0806	1.0806
Br3	1.9359	2.8154		4.4518	2.4801	2.4801	3.0021	3.0021
Cl4	2.6896	1.7878	4.4518		2.9073	2.9073	2.3518	2.3518
H5	1.0799	2.1501	2.4801	2.9073		1.7689	2.4869	3.0509
H6	1.0799	2.1501	2.4801	2.9073	1.7689		3.0509	2.4869
H7	2.1484	1.0806	3.0021	2.3518	2.4869	3.0509		1.7658
H8	2.1484	1.0806	3.0021	2.3518	3.0509	2.4869	1.7658

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

using model chemistry: CCSD=FULL/cc-pVTZ

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	109.250	C1	C2	H7	111.352
C1	C2	H8	111.352	C2	C1	Br3	109.193
C2	C1	Cl4	38.869	C2	C1	H6	111.531
Br3	C1	H5	107.211	Br3	C1	H6	107.211
Cl4	C2	H7	107.579	Cl4	C2	H8	107.579
H5	C1	H6	109.970	H7	C2	H8	109.580

	hartrees
Energy at 0K	-3110.986157
Energy at 298.15K
HF Energy	-3110.075534
Nuclear repulsion energy	307.220881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3023	2.31
2	A	3170	3006	1.42
3	A	3141	2978	14.98
4	A	3126	2964	7.22
5	A	1510	1432	3.77
6	A	1497	1420	7.47
7	A	1366	1295	18.85
8	A	1330	1261	43.77
9	A	1245	1180	1.70
10	A	1174	1113	1.32
11	A	1078	1022	1.51
12	A	964	914	6.73
13	A	894	847	16.10
14	A	707	671	15.42
15	A	609	577	8.54
16	A	394	373	5.68
17	A	249	236	0.98
18	A	105	100	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.096	-0.384
C2	1.271	0.897	0.403
Br3	-1.340	-0.224	0.036
Cl4	2.147	-0.574	-0.087
H5	-0.427	2.059	-0.143
H6	0.189	1.034	-1.447
H7	1.938	1.733	0.226
H8	1.066	0.817	1.462

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5043	1.9315	2.7325	1.0822	1.0806	2.1246	2.1480
C2	1.5043		2.8656	1.7808	2.1287	2.1481	1.0834	1.0813
Br3	1.9315	2.8656		3.5069	2.4655	2.4742	3.8226	2.9851
Cl4	2.7325	1.7808	3.5069		3.6824	2.8756	2.3369	2.3453
H5	1.0822	2.1287	2.4655	3.6824		1.7699	2.4158	2.5195
H6	1.0806	2.1481	2.4742	2.8756	1.7699		2.5197	3.0465
H7	2.1246	1.0834	3.8226	2.3369	2.4158	2.5197		1.7675
H8	2.1480	1.0813	2.9851	2.3453	2.5195	3.0465	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.293	C1	C2	H7	109.295
C1	C2	H8	111.299	C2	C1	Br3	112.436
C2	C1	Cl4	37.084	C2	C1	H6	111.345
Br3	C1	H5	106.346	Br3	C1	H6	107.033
Cl4	C2	H7	106.816	Cl4	C2	H8	107.532
H5	C1	H6	109.833	H7	C2	H8	109.472

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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