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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	-3095.728750
Energy at 298.15K
HF Energy	-3095.306366
Nuclear repulsion energy	287.169955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	205	191	6.88
2	A'	262	244	1.23
3	A'	685	640	66.46
4	A'	757	708	11.68
5	A'	1049	980	1.00
6	A'	1323	1237	37.74
7	A'	1408	1316	1.34
8	A'	1593	1488	1.79
9	A'	1597	1492	10.67
10	A'	3199	2989	0.05
11	A'	3205	2995	7.50
12	A"	116	108	6.47
13	A"	813	759	5.02
14	A"	1032	964	0.13
15	A"	1213	1134	1.90
16	A"	1383	1293	0.05
17	A"	3255	3041	0.04
18	A"	3277	3062	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	1.226	-0.252	0.000
Br3	-1.605	-0.468	0.000
Cl4	2.728	0.770	0.000
H5	-0.038	1.278	0.893
H6	-0.038	1.278	-0.893
H7	1.253	-0.871	0.890
H8	1.253	-0.871	-0.890

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5290	1.9623	2.7302	1.0855	1.0855	2.1711	2.1711
C2	1.5290		2.8394	1.8164	2.1758	2.1758	1.0851	1.0851
Br3	1.9623	2.8394		4.5062	2.5101	2.5101	3.0206	3.0206
Cl4	2.7302	1.8164	4.5062		2.9502	2.9502	2.3797	2.3797
H5	1.0855	2.1758	2.5101	2.9502		1.7854	2.5073	3.0766
H6	1.0855	2.1758	2.5101	2.9502	1.7854		3.0766	2.5073
H7	2.1711	1.0851	3.0206	2.3797	2.5073	3.0766		1.7805
H8	2.1711	1.0851	3.0206	2.3797	3.0766	2.5073	1.7805

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

using model chemistry: CISD/3-21G*

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	109.093	C1	C2	H7	111.169
C1	C2	H8	111.169	C2	C1	Br3	108.191
C2	C1	Cl4	38.954	C2	C1	H6	111.527
Br3	C1	H5	107.366	Br3	C1	H6	107.366
Cl4	C2	H7	107.506	Cl4	C2	H8	107.506
H5	C1	H6	110.652	H7	C2	H8	110.252

	hartrees
Energy at 0K	-3095.725801
Energy at 298.15K
HF Energy	-3095.302925
Nuclear repulsion energy	304.776838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3040	1.49
2	A	3239	3027	0.31
3	A	3184	2975	12.19
4	A	3174	2965	3.07
5	A	1585	1481	12.82
6	A	1578	1475	2.47
7	A	1422	1328	21.63
8	A	1396	1304	33.55
9	A	1286	1202	2.79
10	A	1232	1151	1.34
11	A	1053	984	0.70
12	A	982	917	10.80
13	A	923	862	18.74
14	A	682	637	20.30
15	A	618	577	10.13
16	A	408	381	7.23
17	A	251	235	1.23
18	A	102	96	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.129	-0.392
C2	1.283	0.919	0.412
Br3	-1.341	-0.229	0.037
Cl4	2.145	-0.588	-0.089
H5	-0.441	2.092	-0.139
H6	0.188	1.068	-1.460
H7	1.967	1.746	0.235
H8	1.067	0.833	1.473

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5287	1.9569	2.7642	1.0882	1.0860	2.1547	2.1689
C2	1.5287		2.8886	1.8067	2.1567	2.1737	1.0885	1.0857
Br3	1.9569	2.8886		3.5064	2.4960	2.5027	3.8584	2.9986
Cl4	2.7642	1.8067	3.5064		3.7240	2.9067	2.3638	2.3711
H5	1.0882	2.1567	2.4960	3.7240		1.7851	2.4609	2.5409
H6	1.0860	2.1737	2.5027	2.9067	1.7851		2.5488	3.0705
H7	2.1547	1.0885	3.8584	2.3638	2.4609	2.5488		1.7818
H8	2.1689	1.0857	2.9986	2.3711	2.5409	3.0705	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.668	C1	C2	H7	109.688
C1	C2	H8	110.983	C2	C1	Br3	111.345
C2	C1	Cl4	37.404	C2	C1	H6	111.347
Br3	C1	H5	106.598	Br3	C1	H6	107.173
Cl4	C2	H7	106.827	Cl4	C2	H8	107.494
H5	C1	H6	110.385	H7	C2	H8	110.076

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

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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