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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	-3110.881757
Energy at 298.15K
HF Energy	-3110.079092
Nuclear repulsion energy	289.824824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	197	186	6.22
2	A'	256	241	0.77
3	A'	684	647	43.91
4	A'	783	739	22.98
5	A'	1094	1034	1.21
6	A'	1253	1184	41.70
7	A'	1347	1272	1.23
8	A'	1508	1425	3.86
9	A'	1515	1432	3.14
10	A'	3154	2980	2.65
11	A'	3164	2989	6.87
12	A"	113	106	5.41
13	A"	775	732	2.55
14	A"	996	940	0.27
15	A"	1152	1088	2.04
16	A"	1317	1244	0.02
17	A"	3210	3033	0.38
18	A"	3236	3057	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.640	0.000
C2	1.227	-0.242	0.000
Br3	-1.588	-0.475	0.000
Cl4	2.693	0.790	0.000
H5	-0.045	1.260	0.886
H6	-0.045	1.260	-0.886
H7	1.267	-0.865	0.885
H8	1.267	-0.865	-0.885

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5113	1.9406	2.6973	1.0826	1.0826	2.1576	2.1576
C2	1.5113		2.8254	1.7924	2.1589	2.1589	1.0833	1.0833
Br3	1.9406	2.8254		4.4644	2.4852	2.4852	3.0150	3.0150
Cl4	2.6973	1.7924	4.4644		2.9166	2.9166	2.3570	2.3570
H5	1.0826	2.1589	2.4852	2.9166		1.7727	2.4980	3.0623
H6	1.0826	2.1589	2.4852	2.9166	1.7727		3.0623	2.4980
H7	2.1576	1.0833	3.0150	2.3570	2.4980	3.0623		1.7700
H8	2.1576	1.0833	3.0150	2.3570	3.0623	2.4980	1.7700

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

using model chemistry: MP3/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	109.167	C1	C2	H7	111.453
C1	C2	H8	111.453	C2	C1	Br3	109.237
C2	C1	Cl4	38.878	C2	C1	H6	111.605
Br3	C1	H5	107.138	Br3	C1	H6	107.138
Cl4	C2	H7	107.525	Cl4	C2	H8	107.525
H5	C1	H6	109.914	H7	C2	H8	109.560

	hartrees
Energy at 0K	-3110.878949
Energy at 298.15K
HF Energy	-3110.075581
Nuclear repulsion energy	305.983499

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	1.095	-0.386
C2	1.276	0.897	0.405
Br3	-1.348	-0.225	0.036
Cl4	2.161	-0.573	-0.087
H5	-0.428	2.061	-0.146
H6	0.186	1.031	-1.452
H7	1.941	1.738	0.228
H8	1.073	0.815	1.466

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5111	1.9361	2.7435	1.0848	1.0832	2.1313	2.1572
C2	1.5111		2.8779	1.7852	2.1356	2.1569	1.0861	1.0839
Br3	1.9361	2.8779		3.5289	2.4706	2.4789	3.8349	2.9984
Cl4	2.7435	1.7852	3.5289		3.6939	2.8868	2.3423	2.3504
H5	1.0848	2.1356	2.4706	3.6939		1.7736	2.4199	2.5304
H6	1.0832	2.1569	2.4789	2.8868	1.7736		2.5298	3.0575
H7	2.1313	1.0861	3.8349	2.3423	2.4199	2.5298		1.7713
H8	2.1572	1.0839	2.9984	2.3504	2.5304	3.0575	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.403	C1	C2	H7	109.194
C1	C2	H8	111.401	C2	C1	Br3	112.612
C2	C1	Cl4	36.984	C2	C1	H6	111.420
Br3	C1	H5	106.289	Br3	C1	H6	106.955
Cl4	C2	H7	106.787	Cl4	C2	H8	107.486
H5	C1	H6	109.786	H7	C2	H8	109.431

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

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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