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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	-3110.916961
Energy at 298.15K
HF Energy	-3110.078914
Nuclear repulsion energy	289.005898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	194	184
2	A'	250	237
3	A'	663	629
4	A'	759	720
5	A'	1080	1024
6	A'	1229	1165
7	A'	1320	1252
8	A'	1487	1411
9	A'	1495	1418
10	A'	3105	2946
11	A'	3116	2956
12	A"	113	107
13	A"	765	725
14	A"	979	929
15	A"	1130	1072
16	A"	1297	1230
17	A"	3163	3000
18	A"	3188	3024

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	1.228	-0.239	0.000
Br3	-1.590	-0.482	0.000
Cl4	2.697	0.801	0.000
H5	-0.049	1.265	0.890
H6	-0.049	1.265	-0.890
H7	1.270	-0.863	0.889
H8	1.270	-0.863	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5131	1.9488	2.7017	1.0863	1.0863	2.1628	2.1628
C2	1.5131		2.8291	1.8000	2.1646	2.1646	1.0870	1.0870
Br3	1.9488	2.8291		4.4754	2.4943	2.4943	3.0200	3.0200
Cl4	2.7017	1.8000	4.4754		2.9234	2.9234	2.3657	2.3657
H5	1.0863	2.1646	2.4943	2.9234		1.7804	2.5039	3.0717
H6	1.0863	2.1646	2.4943	2.9234	1.7804		3.0717	2.5039
H7	2.1628	1.0870	3.0200	2.3657	2.5039	3.0717		1.7779
H8	2.1628	1.0870	3.0200	2.3657	3.0717	2.5039	1.7779

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

using model chemistry: QCISD(T)/cc-pVTZ

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	108.958	C1	C2	H7	111.518
C1	C2	H8	111.518	C2	C1	Br3	108.965
C2	C1	Cl4	39.059	C2	C1	H6	111.710
Br3	C1	H5	107.082	Br3	C1	H6	107.082
Cl4	C2	H7	107.470	Cl4	C2	H8	107.470
H5	C1	H6	110.068	H7	C2	H8	109.734

	hartrees
Energy at 0K	-3110.914291
Energy at 298.15K
HF Energy	-3110.075374
Nuclear repulsion energy	305.418825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3165	3002
2	A	3147	2986
3	A	3096	2937
4	A	3083	2925
5	A	1478	1402
6	A	1468	1392
7	A	1336	1268
8	A	1300	1233
9	A	1214	1151
10	A	1148	1089
11	A	1053	999
12	A	942	893
13	A	879	834
14	A	690	654
15	A	594	563
16	A	386	366
17	A	243	231
18	A	100	95

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	1.100	-0.389
C2	1.276	0.901	0.408
Br3	-1.349	-0.225	0.036
Cl4	2.162	-0.575	-0.087
H5	-0.430	2.069	-0.151
H6	0.192	1.031	-1.458
H7	1.946	1.743	0.236
H8	1.067	0.814	1.472

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5133	1.9425	2.7469	1.0888	1.0870	2.1380	2.1619
C2	1.5133		2.8808	1.7913	2.1421	2.1624	1.0899	1.0876
Br3	1.9425	2.8808		3.5304	2.4785	2.4873	3.8438	2.9965
Cl4	2.7469	1.7913	3.5304		3.7031	2.8874	2.3507	2.3577
H5	1.0888	2.1421	2.4785	3.7031		1.7814	2.4297	2.5401
H6	1.0870	2.1624	2.4873	2.8874	1.7814		2.5409	3.0657
H7	2.1380	1.0899	3.8438	2.3507	2.4297	2.5409		1.7788
H8	2.1619	1.0876	2.9965	2.3577	2.5401	3.0657	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.177	C1	C2	H7	109.348
C1	C2	H8	111.394	C2	C1	Br3	112.350
C2	C1	Cl4	37.148	C2	C1	H6	111.470
Br3	C1	H5	106.252	Br3	C1	H6	106.956
Cl4	C2	H7	106.808	Cl4	C2	H8	107.433
H5	C1	H6	109.909	H7	C2	H8	109.546

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

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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