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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	-3095.727283
Energy at 298.15K
HF Energy	-3095.306387
Nuclear repulsion energy	287.288674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	205	191	6.89
2	A'	262	244	1.23
3	A'	688	640	64.93
4	A'	761	708	12.22
5	A'	1053	980	1.01
6	A'	1326	1234	37.19
7	A'	1411	1313	1.33
8	A'	1595	1484	1.86
9	A'	1599	1488	10.77
10	A'	3203	2980	0.04
11	A'	3210	2986	7.38
12	A"	116	108	6.48
13	A"	813	757	5.05
14	A"	1034	962	0.14
15	A"	1216	1131	1.91
16	A"	1385	1289	0.05
17	A"	3259	3033	0.04
18	A"	3282	3054	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.661	0.000
C2	1.226	-0.251	0.000
Br3	-1.604	-0.467	0.000
Cl4	2.727	0.770	0.000
H5	-0.037	1.278	0.892
H6	-0.037	1.278	-0.892
H7	1.253	-0.871	0.890
H8	1.253	-0.871	-0.890

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5284	1.9614	2.7291	1.0853	1.0853	2.1702	2.1702
C2	1.5284		2.8388	1.8150	2.1750	2.1750	1.0850	1.0850
Br3	1.9614	2.8388		4.5044	2.5092	2.5092	3.0196	3.0196
Cl4	2.7291	1.8150	4.5044		2.9490	2.9490	2.3786	2.3786
H5	1.0853	2.1750	2.5092	2.9490		1.7848	2.5065	3.0756
H6	1.0853	2.1750	2.5092	2.9490	1.7848		3.0756	2.5065
H7	2.1702	1.0850	3.0196	2.3786	2.5065	3.0756		1.7799
H8	2.1702	1.0850	3.0196	2.3786	3.0756	2.5065	1.7799

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

using model chemistry: CID/3-21G*

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	109.126	C1	C2	H7	111.147
C1	C2	H8	111.147	C2	C1	Br3	108.227
C2	C1	Cl4	38.927	C2	C1	H6	111.516
Br3	C1	H5	107.374	Br3	C1	H6	107.374
Cl4	C2	H7	107.529	Cl4	C2	H8	107.529
H5	C1	H6	110.626	H7	C2	H8	110.220

	hartrees
Energy at 0K	-3095.724325
Energy at 298.15K
HF Energy	-3095.302948
Nuclear repulsion energy	304.886682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3032	1.43
2	A	3244	3018	0.32
3	A	3189	2967	11.90
4	A	3178	2957	3.12
5	A	1587	1477	12.94
6	A	1580	1470	2.56
7	A	1424	1325	21.39
8	A	1398	1301	33.06
9	A	1288	1199	2.74
10	A	1233	1148	1.35
11	A	1056	982	0.72
12	A	984	916	10.72
13	A	925	860	18.72
14	A	685	638	19.90
15	A	620	577	10.03
16	A	409	380	7.19
17	A	252	234	1.24
18	A	102	95	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.129	-0.392
C2	1.283	0.918	0.412
Br3	-1.341	-0.229	0.037
Cl4	2.144	-0.588	-0.089
H5	-0.440	2.091	-0.139
H6	0.188	1.068	-1.459
H7	1.966	1.746	0.235
H8	1.067	0.833	1.472

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5281	1.9561	2.7630	1.0880	1.0858	2.1539	2.1680
C2	1.5281		2.8878	1.8054	2.1560	2.1729	1.0883	1.0855
Br3	1.9561	2.8878		3.5055	2.4953	2.5019	3.8572	2.9980
Cl4	2.7630	1.8054	3.5055		3.7224	2.9058	2.3628	2.3701
H5	1.0880	2.1560	2.4953	3.7224		1.7846	2.4596	2.5398
H6	1.0858	2.1729	2.5019	2.9058	1.7846		2.5478	3.0695
H7	2.1539	1.0883	3.8572	2.3628	2.4596	2.5478		1.7812
H8	2.1680	1.0855	2.9980	2.3701	2.5398	3.0695	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.691	C1	C2	H7	109.671
C1	C2	H8	110.964	C2	C1	Br3	111.367
C2	C1	Cl4	37.384	C2	C1	H6	111.337
Br3	C1	H5	106.607	Br3	C1	H6	107.179
Cl4	C2	H7	106.849	Cl4	C2	H8	107.515
H5	C1	H6	110.364	H7	C2	H8	110.047

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

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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