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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	-3108.057193
Energy at 298.15K
HF Energy	-3107.463055
Nuclear repulsion energy	287.673459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	193	185
2	A'	253	243
3	A'	659	632
4	A'	772	741
5	A'	1095	1051
6	A'	1270	1219
7	A'	1377	1321
8	A'	1525	1463
9	A'	1527	1466
10	A'	3154	3026
11	A'	3164	3036
12	A"	138	133
13	A"	784	753
14	A"	1012	971
15	A"	1153	1106
16	A"	1318	1265
17	A"	3218	3088
18	A"	3243	3112

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.637	0.000
C2	1.252	-0.217	0.000
Br3	-1.591	-0.517	0.000
Cl4	2.687	0.868	0.000
H5	-0.065	1.256	0.891
H6	-0.065	1.256	-0.891
H7	1.305	-0.841	0.889
H8	1.305	-0.841	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5152	1.9650	2.6968	1.0873	1.0873	2.1631	2.1631
C2	1.5152		2.8583	1.7986	2.1677	2.1677	1.0880	1.0880
Br3	1.9650	2.8583		4.4960	2.5030	2.5030	3.0465	3.0465
Cl4	2.6968	1.7986	4.4960		2.9190	2.9190	2.3708	2.3708
H5	1.0873	2.1677	2.5030	2.9190		1.7827	2.5054	3.0738
H6	1.0873	2.1677	2.5030	2.9190	1.7827		3.0738	2.5054
H7	2.1631	1.0880	3.0465	2.3708	2.5054	3.0738		1.7787
H8	2.1631	1.0880	3.0465	2.3708	3.0738	2.5054	1.7787

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

using model chemistry: CCSD(T)/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	108.636	C1	C2	H7	111.331
C1	C2	H8	111.331	C2	C1	Br3	109.753
C2	C1	Cl4	39.197	C2	C1	H6	111.747
Br3	C1	H5	106.607	Br3	C1	H6	106.607
Cl4	C2	H7	107.878	Cl4	C2	H8	107.878
H5	C1	H6	110.120	H7	C2	H8	109.654

	hartrees
Energy at 0K	-3108.053621
Energy at 298.15K
HF Energy	-3107.458829
Nuclear repulsion energy	302.561157

Atom	x (Å)	y (Å)	z (Å)
C1	0.024	1.084	-0.399
C2	1.285	0.884	0.419
Br3	-1.376	-0.222	0.036
Cl4	2.205	-0.567	-0.087
H5	-0.404	2.060	-0.175
H6	0.217	0.998	-1.466
H7	1.939	1.745	0.267
H8	1.057	0.787	1.479

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5157	1.9629	2.7528	1.0897	1.0879	2.1320	2.1632
C2	1.5157		2.9065	1.7915	2.1420	2.1693	1.0914	1.0885
Br3	1.9629	2.9065		3.5995	2.4891	2.5057	3.8608	3.0028
Cl4	2.7528	1.7915	3.5995		3.7040	2.8811	2.3536	2.3674
H5	1.0897	2.1420	2.4891	3.7040		1.7840	2.4053	2.5477
H6	1.0879	2.1693	2.5057	2.8811	1.7840		2.5545	3.0695
H7	2.1320	1.0914	3.8608	2.3536	2.4053	2.5545		1.7789
H8	2.1632	1.0885	3.0028	2.3674	2.5477	3.0695	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.420	C1	C2	H7	108.632
C1	C2	H8	111.284	C2	C1	Br3	112.713
C2	C1	Cl4	36.985	C2	C1	H6	111.807
Br3	C1	H5	105.668	Br3	C1	H6	106.906
Cl4	C2	H7	106.925	Cl4	C2	H8	108.079
H5	C1	H6	110.019	H7	C2	H8	109.378

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

using model chemistry: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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