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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	-3108.041257
Energy at 298.15K
HF Energy	-3107.463184
Nuclear repulsion energy	288.124142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	195	185	7.00
2	A'	256	242	0.54
3	A'	668	632	49.00
4	A'	785	742	22.52
5	A'	1104	1043	1.01
6	A'	1283	1213	58.34
7	A'	1391	1315	2.28
8	A'	1535	1451	4.69
9	A'	1538	1454	0.96
10	A'	3170	2997	3.62
11	A'	3180	3006	9.04
12	A"	140	132	5.80
13	A"	790	747	1.83
14	A"	1022	967	0.33
15	A"	1166	1102	2.55
16	A"	1329	1256	0.09
17	A"	3234	3057	0.70
18	A"	3258	3080	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	1.251	-0.218	0.000
Br3	-1.590	-0.512	0.000
Cl4	2.686	0.859	0.000
H5	-0.064	1.254	0.890
H6	-0.064	1.254	-0.890
H7	1.302	-0.843	0.888
H8	1.302	-0.843	-0.888

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5140	1.9603	2.6949	1.0860	1.0860	2.1607	2.1607
C2	1.5140		2.8554	1.7945	2.1653	2.1653	1.0867	1.0867
Br3	1.9603	2.8554		4.4898	2.4981	2.4981	3.0432	3.0432
Cl4	2.6949	1.7945	4.4898		2.9168	2.9168	2.3660	2.3660
H5	1.0860	2.1653	2.4981	2.9168		1.7794	2.5031	3.0700
H6	1.0860	2.1653	2.4981	2.9168	1.7794		3.0700	2.5031
H7	2.1607	1.0867	3.0432	2.3660	2.5031	3.0700		1.7757
H8	2.1607	1.0867	3.0432	2.3660	3.0700	2.5031	1.7757

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

using model chemistry: QCISD/6-31+G**

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	108.792	C1	C2	H7	111.302
C1	C2	H8	111.302	C2	C1	Br3	109.874
C2	C1	Cl4	39.078	C2	C1	H6	111.722
Br3	C1	H5	106.624	Br3	C1	H6	106.624
Cl4	C2	H7	107.872	Cl4	C2	H8	107.872
H5	C1	H6	110.022	H7	C2	H8	109.573

	hartrees
Energy at 0K	-3108.037702
Energy at 298.15K
HF Energy	-3107.458977
Nuclear repulsion energy	302.781999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3060	1.60
2	A	3217	3041	1.98
3	A	3162	2989	14.42
4	A	3144	2972	10.56
5	A	1523	1440	0.07
6	A	1517	1435	10.21
7	A	1395	1319	30.99
8	A	1348	1275	57.74
9	A	1255	1187	2.28
10	A	1181	1116	2.24
11	A	1088	1028	0.80
12	A	968	915	6.96
13	A	913	863	15.70
14	A	708	669	18.42
15	A	584	552	11.74
16	A	399	378	5.99
17	A	252	239	1.10
18	A	93	88	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.024	1.078	-0.399
C2	1.283	0.880	0.419
Br3	-1.377	-0.221	0.036
Cl4	2.208	-0.564	-0.087
H5	-0.403	2.054	-0.178
H6	0.217	0.990	-1.464
H7	1.933	1.742	0.270
H8	1.055	0.781	1.477

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5143	1.9592	2.7501	1.0882	1.0865	2.1291	2.1613
C2	1.5143		2.9039	1.7879	2.1397	2.1671	1.0899	1.0871
Br3	1.9592	2.9039		3.6035	2.4843	2.5014	3.8553	2.9992
Cl4	2.7501	1.7879	3.6035		3.6988	2.8768	2.3492	2.3635
H5	1.0882	2.1397	2.4843	3.6988		1.7809	2.3993	2.5472
H6	1.0865	2.1671	2.5014	2.8768	1.7809		2.5534	3.0660
H7	2.1291	1.0899	3.8553	2.3492	2.3993	2.5534		1.7753
H8	2.1613	1.0871	2.9992	2.3635	2.5472	3.0660	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.518	C1	C2	H7	108.589
C1	C2	H8	111.310	C2	C1	Br3	112.818
C2	C1	Cl4	36.908	C2	C1	H6	111.809
Br3	C1	H5	105.629	Br3	C1	H6	106.903
Cl4	C2	H7	106.919	Cl4	C2	H8	108.102
H5	C1	H6	109.952	H7	C2	H8	109.271

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

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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