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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	-3110.879825
Energy at 298.15K
HF Energy	-3110.026706
Nuclear repulsion energy	289.774465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	198	198	6.00
2	A'	255	255	0.73
3	A'	679	679	47.14
4	A'	776	776	22.35
5	A'	1089	1089	1.14
6	A'	1249	1249	43.15
7	A'	1342	1342	1.22
8	A'	1505	1505	3.47
9	A'	1511	1511	3.31
10	A'	3128	3128	3.12
11	A'	3139	3139	8.04
12	A"	112	112	5.20
13	A"	770	770	2.15
14	A"	994	994	0.21
15	A"	1146	1146	2.02
16	A"	1314	1314	0.01
17	A"	3185	3185	0.49
18	A"	3210	3210	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.640	0.000
C2	1.230	-0.238	0.000
Br3	-1.587	-0.479	0.000
Cl4	2.690	0.797	0.000
H5	-0.048	1.260	0.888
H6	-0.048	1.260	-0.888
H7	1.271	-0.863	0.887
H8	1.271	-0.863	-0.887

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5118	1.9423	2.6946	1.0842	1.0842	2.1588	2.1588
C2	1.5118		2.8278	1.7898	2.1609	2.1609	1.0851	1.0851
Br3	1.9423	2.8278		4.4637	2.4865	2.4865	3.0173	3.0173
Cl4	2.6946	1.7898	4.4637		2.9157	2.9157	2.3568	2.3568
H5	1.0842	2.1609	2.4865	2.9157		1.7760	2.4996	3.0655
H6	1.0842	2.1609	2.4865	2.9157	1.7760		3.0655	2.4996
H7	2.1588	1.0851	3.0173	2.3568	2.4996	3.0655		1.7732
H8	2.1588	1.0851	3.0173	2.3568	3.0655	2.4996	1.7732

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

using model chemistry: QCISD/Def2TZVPP

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	109.112	C1	C2	H7	111.408
C1	C2	H8	111.408	C2	C1	Br3	109.279
C2	C1	Cl4	38.875	C2	C1	H6	111.637
Br3	C1	H5	107.049	Br3	C1	H6	107.049
Cl4	C2	H7	107.588	Cl4	C2	H8	107.588
H5	C1	H6	109.977	H7	C2	H8	109.585

	hartrees
Energy at 0K	-3110.877256
Energy at 298.15K
HF Energy	-3110.023239
Nuclear repulsion energy	306.008120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3189	1.94
2	A	3169	3169	1.77
3	A	3122	3122	14.08
4	A	3106	3106	8.42
5	A	1494	1494	3.49
6	A	1485	1485	6.54
7	A	1359	1359	19.04
8	A	1320	1320	45.79
9	A	1233	1233	1.63
10	A	1165	1165	1.33
11	A	1065	1065	1.40
12	A	954	954	6.99
13	A	890	890	15.89
14	A	701	701	16.34
15	A	604	604	9.08
16	A	392	392	5.79
17	A	245	245	0.95
18	A	101	101	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	1.096	-0.386
C2	1.278	0.896	0.405
Br3	-1.348	-0.224	0.036
Cl4	2.159	-0.574	-0.087
H5	-0.427	2.063	-0.144
H6	0.187	1.032	-1.453
H7	1.945	1.738	0.227
H8	1.074	0.816	1.468

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5116	1.9376	2.7412	1.0865	1.0848	2.1324	2.1582
C2	1.5116		2.8790	1.7826	2.1383	2.1589	1.0880	1.0857
Br3	1.9376	2.8790		3.5262	2.4723	2.4807	3.8377	2.9999
Cl4	2.7412	1.7826	3.5262		3.6938	2.8862	2.3424	2.3506
H5	1.0865	2.1383	2.4723	3.6938		1.7764	2.4230	2.5317
H6	1.0848	2.1589	2.4807	2.8862	1.7764		2.5319	3.0607
H7	2.1324	1.0880	3.8377	2.3424	2.4230	2.5319		1.7740
H8	2.1582	1.0857	2.9999	2.3506	2.5317	3.0607	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.378	C1	C2	H7	109.147
C1	C2	H8	111.336	C2	C1	Br3	112.583
C2	C1	Cl4	36.965	C2	C1	H6	111.450
Br3	C1	H5	106.237	Br3	C1	H6	106.907
Cl4	C2	H7	106.869	Cl4	C2	H8	107.575
H5	C1	H6	109.798	H7	C2	H8	109.403

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

using model chemistry: QCISD/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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