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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	-3108.336698
Energy at 298.15K
HF Energy	-3107.632298
Nuclear repulsion energy	290.673783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	204	193	6.09
2	A'	260	246	0.73
3	A'	702	665	39.82
4	A'	795	753	24.05
5	A'	1093	1035	1.34
6	A'	1263	1196	36.66
7	A'	1359	1287	2.70
8	A'	1519	1438	3.19
9	A'	1522	1442	3.16
10	A'	3157	2991	0.86
11	A'	3165	2998	7.26
12	A"	116	110	5.43
13	A"	776	735	2.61
14	A"	1003	950	0.12
15	A"	1158	1097	1.75
16	A"	1320	1250	0.07
17	A"	3218	3048	0.11
18	A"	3239	3068	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.215	-0.266	0.000
Br3	-1.591	-0.441	0.000
Cl4	2.703	0.731	0.000
H5	-0.023	1.269	0.888
H6	-0.023	1.269	-0.888
H7	1.240	-0.894	0.888
H8	1.240	-0.894	-0.888

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5163	1.9234	2.7043	1.0875	1.0875	2.1638	2.1638
C2	1.5163		2.8111	1.7912	2.1626	2.1626	1.0879	1.0879
Br3	1.9234	2.8111		4.4505	2.4835	2.4835	3.0008	3.0008
Cl4	2.7043	1.7912	4.4505		2.9166	2.9166	2.3605	2.3605
H5	1.0875	2.1626	2.4835	2.9166		1.7751	2.5047	3.0702
H6	1.0875	2.1626	2.4835	2.9166	1.7751		3.0702	2.5047
H7	2.1638	1.0879	3.0008	2.3605	2.5047	3.0702		1.7760
H8	2.1638	1.0879	3.0008	2.3605	3.0702	2.5047	1.7760

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

using model chemistry: CCD/6-31G(2df,p)

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	109.417	C1	C2	H7	111.316
C1	C2	H8	111.316	C2	C1	Br3	109.045
C2	C1	Cl4	38.658	C2	C1	H6	111.245
Br3	C1	H5	107.895	Br3	C1	H6	107.895
Cl4	C2	H7	107.620	Cl4	C2	H8	107.620
H5	C1	H6	109.398	H7	C2	H8	109.413

	hartrees
Energy at 0K	-3108.334433
Energy at 298.15K
HF Energy	-3107.629040
Nuclear repulsion energy	307.608840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3048	1.11
2	A	3205	3036	0.53
3	A	3147	2981	11.05
4	A	3137	2971	4.68
5	A	1509	1430	3.17
6	A	1501	1421	6.90
7	A	1368	1296	20.86
8	A	1332	1261	36.61
9	A	1243	1177	1.16
10	A	1173	1111	0.98
11	A	1070	1014	1.56
12	A	966	915	7.01
13	A	899	852	15.50
14	A	716	678	14.54
15	A	625	592	6.85
16	A	398	377	5.64
17	A	248	235	0.98
18	A	106	100	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.101	-0.384
C2	1.270	0.904	0.403
Br3	-1.333	-0.227	0.037
Cl4	2.138	-0.576	-0.088
H5	-0.440	2.071	-0.136
H6	0.176	1.055	-1.455
H7	1.942	1.743	0.220
H8	1.069	0.827	1.470

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5164	1.9193	2.7421	1.0899	1.0880	2.1434	2.1631
C2	1.5164		2.8611	1.7844	2.1393	2.1608	1.0905	1.0884
Br3	1.9193	2.8611		3.4906	2.4714	2.4784	3.8259	2.9889
Cl4	2.7421	1.7844	3.4906		3.6955	2.8943	2.3474	2.3530
H5	1.0899	2.1393	2.4714	3.6955		1.7757	2.4308	2.5305
H6	1.0880	2.1608	2.4784	2.8943	1.7757		2.5294	3.0662
H7	2.1434	1.0905	3.8259	2.3474	2.4308	2.5294		1.7782
H8	2.1631	1.0884	2.9889	2.3530	2.5305	3.0662	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.092	C1	C2	H7	109.528
C1	C2	H8	111.218	C2	C1	Br3	112.231
C2	C1	Cl4	37.083	C2	C1	H6	111.060
Br3	C1	H5	107.184	Br3	C1	H6	107.769
Cl4	C2	H7	106.986	Cl4	C2	H8	107.497
H5	C1	H6	109.242	H7	C2	H8	109.392

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

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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