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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	-3110.573563
Energy at 298.15K
HF Energy	-3109.964418
Nuclear repulsion energy	288.379605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	202	192	6.24
2	A'	256	244	0.67
3	A'	674	643	44.06
4	A'	787	751	24.62
5	A'	1092	1042	1.06
6	A'	1276	1217	55.44
7	A'	1381	1317	3.47
8	A'	1506	1436	4.09
9	A'	1509	1440	0.01
10	A'	3128	2984	2.15
11	A'	3134	2991	13.75
12	A"	121	115	5.02
13	A"	784	748	2.80
14	A"	1013	966	0.25
15	A"	1175	1121	3.94
16	A"	1326	1265	0.21
17	A"	3184	3038	0.56
18	A"	3206	3059	4.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.640	0.000
C2	1.243	-0.233	0.000
Br3	-1.594	-0.489	0.000
Cl4	2.697	0.816	0.000
H5	-0.047	1.265	0.892
H6	-0.047	1.265	-0.892
H7	1.284	-0.859	0.891
H8	1.284	-0.859	-0.891

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5185	1.9530	2.7028	1.0900	1.0900	2.1659	2.1659
C2	1.5185		2.8482	1.7931	2.1684	2.1684	1.0903	1.0903
Br3	1.9530	2.8482		4.4849	2.5027	2.5027	3.0357	3.0357
Cl4	2.7028	1.7931	4.4849		2.9201	2.9201	2.3660	2.3660
H5	1.0900	2.1684	2.5027	2.9201		1.7835	2.5070	3.0764
H6	1.0900	2.1684	2.5027	2.9201	1.7835		3.0764	2.5070
H7	2.1659	1.0903	3.0357	2.3660	2.5070	3.0764		1.7827
H8	2.1659	1.0903	3.0357	2.3660	3.0764	2.5070	1.7827

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

using model chemistry: QCISD/6-311G**

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	109.124	C1	C2	H7	111.185
C1	C2	H8	111.185	C2	C1	Br3	109.624
C2	C1	Cl4	38.815	C2	C1	H6	111.400
Br3	C1	H5	107.225	Br3	C1	H6	107.225
Cl4	C2	H7	107.777	Cl4	C2	H8	107.777
H5	C1	H6	109.790	H7	C2	H8	109.669

	hartrees
Energy at 0K	-3110.570660
Energy at 298.15K
HF Energy	-3109.960962
Nuclear repulsion energy	304.410489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3039	4.96
2	A	3170	3024	2.77
3	A	3118	2974	19.25
4	A	3105	2962	9.33
5	A	1495	1427	0.48
6	A	1486	1418	7.49
7	A	1388	1324	28.33
8	A	1341	1280	49.07
9	A	1247	1190	4.53
10	A	1180	1126	2.95
11	A	1074	1025	1.06
12	A	968	923	7.29
13	A	899	858	17.40
14	A	710	677	17.57
15	A	596	569	9.77
16	A	396	378	5.55
17	A	251	239	0.87
18	A	107	102	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.099	-0.386
C2	1.290	0.897	0.405
Br3	-1.357	-0.224	0.036
Cl4	2.170	-0.577	-0.087
H5	-0.418	2.074	-0.140
H6	0.193	1.038	-1.459
H7	1.954	1.746	0.221
H8	1.084	0.821	1.474

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5184	1.9487	2.7511	1.0924	1.0905	2.1369	2.1658
C2	1.5184		2.8982	1.7863	2.1445	2.1672	1.0934	1.0909
Br3	1.9487	2.8982		3.5470	2.4891	2.4964	3.8572	3.0202
Cl4	2.7511	1.7863	3.5470		3.7055	2.8980	2.3531	2.3605
H5	1.0924	2.1445	2.4891	3.7055		1.7855	2.4216	2.5358
H6	1.0905	2.1672	2.4964	2.8980	1.7855		2.5341	3.0728
H7	2.1369	1.0934	3.8572	2.3531	2.4216	2.5341		1.7835
H8	2.1658	1.0909	3.0202	2.3605	2.5358	3.0728	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.461	C1	C2	H7	108.717
C1	C2	H8	111.150	C2	C1	Br3	112.831
C2	C1	Cl4	36.872	C2	C1	H6	111.279
Br3	C1	H5	106.436	Br3	C1	H6	107.032
Cl4	C2	H7	107.134	Cl4	C2	H8	107.793
H5	C1	H6	109.751	H7	C2	H8	109.479

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

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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