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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	-3110.913094
Energy at 298.15K
HF Energy	-3110.026599
Nuclear repulsion energy	289.262927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	194	194
2	A'	251	251
3	A'	665	665
4	A'	761	761
5	A'	1077	1077
6	A'	1229	1229
7	A'	1319	1319
8	A'	1486	1486
9	A'	1494	1494
10	A'	3107	3107
11	A'	3119	3119
12	A"	113	113
13	A"	760	760
14	A"	978	978
15	A"	1128	1128
16	A"	1297	1297
17	A"	3166	3166
18	A"	3192	3192

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.646	0.000
C2	1.230	-0.237	0.000
Br3	-1.588	-0.483	0.000
Cl4	2.692	0.803	0.000
H5	-0.051	1.265	0.891
H6	-0.051	1.265	-0.891
H7	1.270	-0.861	0.889
H8	1.270	-0.861	-0.889

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5137	1.9487	2.6971	1.0858	1.0858	2.1620	2.1620
C2	1.5137		2.8289	1.7947	2.1650	2.1650	1.0868	1.0868
Br3	1.9487	2.8289		4.4698	2.4926	2.4926	3.0174	3.0174
Cl4	2.6971	1.7947	4.4698		2.9208	2.9208	2.3625	2.3625
H5	1.0858	2.1650	2.4926	2.9208		1.7817	2.5026	3.0708
H6	1.0858	2.1650	2.4926	2.9208	1.7817		3.0708	2.5026
H7	2.1620	1.0868	3.0174	2.3625	2.5026	3.0708		1.7774
H8	2.1620	1.0868	3.0174	2.3625	3.0708	2.5026	1.7774

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

using model chemistry: QCISD(T)/Def2TZVPP

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	108.923	C1	C2	H7	111.422
C1	C2	H8	111.422	C2	C1	Br3	108.929
C2	C1	Cl4	39.010	C2	C1	H6	111.723
Br3	C1	H5	106.989	Br3	C1	H6	106.989
Cl4	C2	H7	107.600	Cl4	C2	H8	107.600
H5	C1	H6	110.252	H7	C2	H8	109.720

	hartrees
Energy at 0K	-3110.910544
Energy at 298.15K
HF Energy	-3110.023116
Nuclear repulsion energy	305.645055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3169	3169
2	A	3150	3150
3	A	3100	3100
4	A	3085	3085
5	A	1477	1477
6	A	1467	1467
7	A	1339	1339
8	A	1300	1300
9	A	1213	1213
10	A	1148	1148
11	A	1051	1051
12	A	940	940
13	A	876	876
14	A	690	690
15	A	595	595
16	A	386	386
17	A	242	242
18	A	100	100

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.101	-0.388
C2	1.280	0.900	0.407
Br3	-1.348	-0.225	0.036
Cl4	2.157	-0.577	-0.087
H5	-0.430	2.068	-0.146
H6	0.191	1.033	-1.456
H7	1.950	1.741	0.230
H8	1.074	0.817	1.471

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5136	1.9429	2.7434	1.0883	1.0867	2.1368	2.1613
C2	1.5136		2.8825	1.7870	2.1434	2.1618	1.0897	1.0872
Br3	1.9429	2.8825		3.5246	2.4768	2.4857	3.8445	3.0010
Cl4	2.7434	1.7870	3.5246		3.7000	2.8856	2.3483	2.3543
H5	1.0883	2.1434	2.4768	3.7000		1.7819	2.4318	2.5380
H6	1.0867	2.1618	2.4857	2.8856	1.7819		2.5376	3.0648
H7	2.1368	1.0897	3.8445	2.3483	2.4318	2.5376		1.7784
H8	2.1613	1.0872	3.0010	2.3543	2.5380	3.0648	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.171	C1	C2	H7	109.241
C1	C2	H8	111.349	C2	C1	Br3	112.416
C2	C1	Cl4	37.102	C2	C1	H6	111.419
Br3	C1	H5	106.132	Br3	C1	H6	106.834
Cl4	C2	H7	106.923	Cl4	C2	H8	107.478
H5	C1	H6	110.020	H7	C2	H8	109.553

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

using model chemistry: QCISD(T)/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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