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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	-3110.553072
Energy at 298.15K
HF Energy	-3109.961138
Nuclear repulsion energy	287.609739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	200	192	5.96
2	A'	256	245	0.72
3	A'	680	651	39.74
4	A'	788	754	21.33
5	A'	1094	1047	1.20
6	A'	1242	1188	45.05
7	A'	1343	1285	1.13
8	A'	1490	1425	4.35
9	A'	1497	1432	0.70
10	A'	3133	2997	4.65
11	A'	3141	3005	9.72
12	A"	117	112	5.02
13	A"	770	736	2.47
14	A"	990	947	0.33
15	A"	1141	1091	2.35
16	A"	1300	1244	0.02
17	A"	3195	3057	0.80
18	A"	3218	3079	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.242	-0.239	0.000
Br3	-1.600	-0.481	0.000
Cl4	2.710	0.801	0.000
H5	-0.045	1.273	0.899
H6	-0.045	1.273	-0.899
H7	1.281	-0.875	0.898
H8	1.281	-0.875	-0.898

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5224	1.9537	2.7147	1.0999	1.0999	2.1778	2.1778
C2	1.5224		2.8523	1.7991	2.1797	2.1797	1.1005	1.1005
Br3	1.9537	2.8523		4.4964	2.5104	2.5104	3.0428	3.0428
Cl4	2.7147	1.7991	4.4964		2.9357	2.9357	2.3785	2.3785
H5	1.0999	2.1797	2.5104	2.9357		1.7979	2.5238	3.0979
H6	1.0999	2.1797	2.5104	2.9357	1.7979		3.0979	2.5238
H7	2.1778	1.1005	3.0428	2.3785	2.5238	3.0979		1.7952
H8	2.1778	1.1005	3.0428	2.3785	3.0979	2.5238	1.7952

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

using model chemistry: CCD/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	109.351	C1	C2	H7	111.246
C1	C2	H8	111.246	C2	C1	Br3	109.658
C2	C1	Cl4	38.704	C2	C1	H6	111.430
Br3	C1	H5	107.261	Br3	C1	H6	107.261
Cl4	C2	H7	107.786	Cl4	C2	H8	107.786
H5	C1	H6	109.625	H7	C2	H8	109.303

	hartrees
Energy at 0K	-3110.550385
Energy at 298.15K
HF Energy	-3109.957785
Nuclear repulsion energy	303.808270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3058	3.44
2	A	3179	3042	2.59
3	A	3124	2988	17.30
4	A	3109	2974	9.07
5	A	1480	1416	1.47
6	A	1470	1406	6.79
7	A	1353	1294	22.64
8	A	1314	1257	46.73
9	A	1230	1177	1.97
10	A	1157	1107	1.64
11	A	1071	1024	1.36
12	A	955	914	6.74
13	A	888	849	15.24
14	A	708	678	14.74
15	A	603	577	8.50
16	A	394	377	5.49
17	A	248	237	0.86
18	A	103	99	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	1.103	-0.385
C2	1.290	0.901	0.404
Br3	-1.357	-0.226	0.036
Cl4	2.173	-0.579	-0.087
H5	-0.431	2.085	-0.137
H6	0.187	1.045	-1.469
H7	1.961	1.757	0.219
H8	1.087	0.829	1.484

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5222	1.9487	2.7607	1.1022	1.1006	2.1502	2.1778
C2	1.5222		2.9005	1.7922	2.1571	2.1787	1.1033	1.1011
Br3	1.9487	2.9005		3.5502	2.4957	2.5036	3.8701	3.0303
Cl4	2.7607	1.7922	3.5502		3.7250	2.9141	2.3651	2.3727
H5	1.1022	2.1571	2.4957	3.7250		1.7991	2.4403	2.5511
H6	1.1006	2.1787	2.5036	2.9141	1.7991		2.5505	3.0950
H7	2.1502	1.1033	3.8701	2.3651	2.4403	2.5505		1.7960
H8	2.1778	1.1011	3.0303	2.3727	2.5511	3.0950	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.547	C1	C2	H7	108.918
C1	C2	H8	111.218	C2	C1	Br3	112.794
C2	C1	Cl4	36.839	C2	C1	H6	111.322
Br3	C1	H5	106.447	Br3	C1	H6	107.068
Cl4	C2	H7	107.124	Cl4	C2	H8	107.781
H5	C1	H6	109.522	H7	C2	H8	109.125

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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