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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	-3107.979558
Energy at 298.15K
HF Energy	-3107.438667
Nuclear repulsion energy	288.166062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	203	190	7.36
2	A'	257	241	0.82
3	A'	670	629	43.49
4	A'	798	749	25.66
5	A'	1110	1042	1.34
6	A'	1280	1201	42.39
7	A'	1393	1307	3.03
8	A'	1549	1453	6.70
9	A'	1552	1457	1.09
10	A'	3177	2982	3.59
11	A'	3189	2993	5.64
12	A"	117	110	6.23
13	A"	788	740	3.32
14	A"	1016	954	0.19
15	A"	1178	1106	2.39
16	A"	1341	1258	0.09
17	A"	3238	3039	0.81
18	A"	3264	3063	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.655	0.000
C2	1.238	-0.219	0.000
Br3	-1.592	-0.498	0.000
Cl4	2.697	0.820	0.000
H5	-0.061	1.275	0.892
H6	-0.061	1.275	-0.892
H7	1.274	-0.848	0.889
H8	1.274	-0.848	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5150	1.9650	2.7023	1.0882	1.0882	2.1611	2.1611
C2	1.5150		2.8428	1.7917	2.1710	2.1710	1.0893	1.0893
Br3	1.9650	2.8428		4.4866	2.5060	2.5060	3.0202	3.0202
Cl4	2.7023	1.7917	4.4866		2.9343	2.9343	2.3661	2.3661
H5	1.0882	2.1710	2.5060	2.9343		1.7850	2.5071	3.0754
H6	1.0882	2.1710	2.5060	2.9343	1.7850		3.0754	2.5071
H7	2.1611	1.0893	3.0202	2.3661	2.5071	3.0754		1.7775
H8	2.1611	1.0893	3.0202	2.3661	3.0754	2.5071	1.7775

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

using model chemistry: MP3/6-31G*

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	109.328	C1	C2	H7	111.101
C1	C2	H8	111.101	C2	C1	Br3	108.863
C2	C1	Cl4	38.730	C2	C1	H6	111.971
Br3	C1	H5	106.778	Br3	C1	H6	106.778
Cl4	C2	H7	107.930	Cl4	C2	H8	107.930
H5	C1	H6	110.199	H7	C2	H8	109.344

	hartrees
Energy at 0K	-3107.976888
Energy at 298.15K
HF Energy	-3107.435305
Nuclear repulsion energy	305.002737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3045	1.34
2	A	3220	3022	1.84
3	A	3172	2977	8.94
4	A	3151	2958	8.86
5	A	1537	1443	1.67
6	A	1530	1436	10.29
7	A	1403	1317	24.90
8	A	1350	1267	42.20
9	A	1262	1184	3.11
10	A	1191	1118	1.72
11	A	1086	1020	1.23
12	A	978	918	7.58
13	A	908	853	16.94
14	A	721	676	14.62
15	A	594	557	10.41
16	A	400	376	7.19
17	A	249	234	1.18
18	A	106	100	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.118	-0.384
C2	1.290	0.900	0.405
Br3	-1.348	-0.225	0.036
Cl4	2.149	-0.584	-0.088
H5	-0.421	2.084	-0.127
H6	0.188	1.061	-1.457
H7	1.967	1.739	0.229
H8	1.080	0.825	1.471

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5146	1.9601	2.7454	1.0904	1.0886	2.1377	2.1590
C2	1.5146		2.8922	1.7842	2.1473	2.1696	1.0926	1.0899
Br3	1.9601	2.8922		3.5184	2.4937	2.4992	3.8589	3.0101
Cl4	2.7454	1.7842	3.5184		3.7045	2.9028	2.3520	2.3580
H5	1.0904	2.1473	2.4937	3.7045		1.7851	2.4387	2.5282
H6	1.0886	2.1696	2.4992	2.9028	1.7851		2.5432	3.0706
H7	2.1377	1.0926	3.8589	2.3520	2.4387	2.5432		1.7798
H8	2.1590	1.0899	3.0101	2.3580	2.5282	3.0706	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.404	C1	C2	H7	109.086
C1	C2	H8	110.933	C2	C1	Br3	112.052
C2	C1	Cl4	36.929	C2	C1	H6	111.863
Br3	C1	H5	106.135	Br3	C1	H6	106.597
Cl4	C2	H7	107.230	Cl4	C2	H8	107.804
H5	C1	H6	110.018	H7	C2	H8	109.277

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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