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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	-3110.557000
Energy at 298.15K
HF Energy	-3109.961117
Nuclear repulsion energy	287.216335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	199	191	6.06
2	A'	254	243	0.71
3	A'	666	639	45.23
4	A'	773	741	22.41
5	A'	1091	1047	1.16
6	A'	1233	1183	47.27
7	A'	1334	1280	1.15
8	A'	1486	1426	4.28
9	A'	1494	1433	0.57
10	A'	3126	2999	5.05
11	A'	3134	3007	9.74
12	A"	116	111	5.06
13	A"	769	737	2.41
14	A"	986	946	0.33
15	A"	1134	1088	2.37
16	A"	1295	1243	0.02
17	A"	3188	3059	0.84
18	A"	3211	3081	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.243	-0.236	0.000
Br3	-1.600	-0.487	0.000
Cl4	2.711	0.811	0.000
H5	-0.048	1.274	0.900
H6	-0.048	1.274	-0.900
H7	1.284	-0.871	0.898
H8	1.284	-0.871	-0.898

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5223	1.9589	2.7159	1.1001	1.1001	2.1788	2.1788
C2	1.5223		2.8540	1.8033	2.1812	2.1812	1.1007	1.1007
Br3	1.9589	2.8540		4.5021	2.5138	2.5138	3.0452	3.0452
Cl4	2.7159	1.8033	4.5021		2.9387	2.9387	2.3815	2.3815
H5	1.1001	2.1812	2.5138	2.9387		1.7998	2.5250	3.0999
H6	1.1001	2.1812	2.5138	2.9387	1.7998		3.0999	2.5250
H7	2.1788	1.1007	3.0452	2.3815	2.5250	3.0999		1.7968
H8	2.1788	1.1007	3.0452	2.3815	3.0999	2.5250	1.7968

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

using model chemistry: QCISD/cc-pVDZ

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	109.213	C1	C2	H7	111.320
C1	C2	H8	111.320	C2	C1	Br3	109.495
C2	C1	Cl4	38.829	C2	C1	H6	111.540
Br3	C1	H5	107.154	Br3	C1	H6	107.154
Cl4	C2	H7	107.720	Cl4	C2	H8	107.720
H5	C1	H6	109.765	H7	C2	H8	109.412

	hartrees
Energy at 0K	-3110.554263
Energy at 298.15K
HF Energy	-3109.957758
Nuclear repulsion energy	303.356178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3061	3.59
2	A	3173	3044	2.62
3	A	3118	2991	18.04
4	A	3102	2976	9.45
5	A	1477	1417	1.41
6	A	1466	1407	6.60
7	A	1345	1290	23.71
8	A	1305	1252	49.62
9	A	1224	1174	2.43
10	A	1150	1103	1.66
11	A	1066	1022	1.44
12	A	950	912	6.88
13	A	882	846	15.61
14	A	697	669	16.81
15	A	591	567	10.04
16	A	391	375	5.88
17	A	246	236	0.88
18	A	103	99	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.106	-0.386
C2	1.291	0.903	0.405
Br3	-1.359	-0.226	0.036
Cl4	2.175	-0.580	-0.087
H5	-0.429	2.087	-0.137
H6	0.190	1.047	-1.470
H7	1.966	1.757	0.220
H8	1.088	0.829	1.485

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5223	1.9543	2.7630	1.1023	1.1006	2.1514	2.1786
C2	1.5223		2.9048	1.7958	2.1577	2.1795	1.1035	1.1012
Br3	1.9543	2.9048		3.5543	2.4997	2.5077	3.8759	3.0333
Cl4	2.7630	1.7958	3.5543		3.7283	2.9157	2.3669	2.3749
H5	1.1023	2.1577	2.4997	3.7283		1.8004	2.4434	2.5525
H6	1.1006	2.1795	2.5077	2.9157	1.8004		2.5525	3.0959
H7	2.1514	1.1035	3.8759	2.3669	2.4434	2.5525		1.7974
H8	2.1786	1.1012	3.0333	2.3749	2.5525	3.0959	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.498	C1	C2	H7	108.994
C1	C2	H8	111.270	C2	C1	Br3	112.755
C2	C1	Cl4	36.904	C2	C1	H6	111.378
Br3	C1	H5	106.368	Br3	C1	H6	107.000
Cl4	C2	H7	107.014	Cl4	C2	H8	107.706
H5	C1	H6	109.621	H7	C2	H8	109.228

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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