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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	-3110.900637
Energy at 298.15K
HF Energy	-3110.080508
Nuclear repulsion energy	290.191965

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.223	-0.245	0.000
Br3	-1.587	-0.469	0.000
Cl4	2.692	0.780	0.000
H5	-0.044	1.262	0.888
H6	-0.044	1.262	-0.888
H7	1.262	-0.869	0.887
H8	1.262	-0.869	-0.887

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5107	1.9366	2.6954	1.0846	1.0846	2.1587	2.1587
C2	1.5107		2.8191	1.7911	2.1604	2.1604	1.0855	1.0855
Br3	1.9366	2.8191		4.4573	2.4827	2.4827	3.0099	3.0099
Cl4	2.6954	1.7911	4.4573		2.9168	2.9168	2.3569	2.3569
H5	1.0846	2.1604	2.4827	2.9168		1.7769	2.4993	3.0659
H6	1.0846	2.1604	2.4827	2.9168	1.7769		3.0659	2.4993
H7	2.1587	1.0855	3.0099	2.3569	2.4993	3.0659		1.7746
H8	2.1587	1.0855	3.0099	2.3569	3.0659	2.4993	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.145	C1	C2	H7	111.448
C1	C2	H8	111.448	C2	C1	Br3	109.099
C2	C1	Cl4	38.884	C2	C1	H6	111.644
Br3	C1	H5	107.122	Br3	C1	H6	107.122
Cl4	C2	H7	107.489	Cl4	C2	H8	107.489
H5	C1	H6	109.997	H7	C2	H8	109.658

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

using model chemistry: CCD/aug-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-3110.898073
Energy at 298.15K
HF Energy	-3110.076972
Nuclear repulsion energy	306.667485

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	1.098	-0.386
C2	1.273	0.899	0.405
Br3	-1.342	-0.225	0.036
Cl4	2.151	-0.574	-0.087
H5	-0.434	2.064	-0.144
H6	0.184	1.033	-1.454
H7	1.944	1.738	0.227
H8	1.070	0.816	1.468

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5105	1.9325	2.7390	1.0869	1.0853	2.1348	2.1585
C2	1.5105		2.8706	1.7841	2.1380	2.1589	1.0882	1.0860
Br3	1.9325	2.8706		3.5123	2.4687	2.4767	3.8323	2.9920
Cl4	2.7390	1.7841	3.5123		3.6933	2.8845	2.3424	2.3499
H5	1.0869	2.1380	2.4687	3.6933		1.7777	2.4285	2.5329
H6	1.0853	2.1589	2.4767	2.8845	1.7777		2.5340	3.0616
H7	2.1348	1.0882	3.8323	2.3424	2.4285	2.5340		1.7758
H8	2.1585	1.0860	2.9920	2.3499	2.5329	3.0616	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.207	C1	C2	H7	109.388
C1	C2	H8	111.417	C2	C1	Br3	112.389
C2	C1	Cl4	37.090	C2	C1	H6	111.490
Br3	C1	H5	106.290	Br3	C1	H6	106.930
Cl4	C2	H7	106.761	Cl4	C2	H8	107.410
H5	C1	H6	109.853	H7	C2	H8	109.519

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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