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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-5223.884009
Energy at 298.15K
HF Energy	-5223.023916
Nuclear repulsion energy	419.979769

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.572	0.000
C2	-0.491	-0.572	0.000
Br3	-0.491	2.248	0.000
Br4	0.491	-2.248	0.000
H5	1.113	0.572	0.889
H6	1.113	0.572	-0.889
H7	-1.113	-0.572	0.889
H8	-1.113	-0.572	-0.889

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5081	1.9425	2.8205	1.0846	1.0846	2.1612	2.1612
C2	1.5081		2.8205	1.9425	2.1612	2.1612	1.0846	1.0846
Br3	1.9425	2.8205		4.6025	2.4845	2.4845	3.0214	3.0214
Br4	2.8205	1.9425	4.6025		3.0214	3.0214	2.4845	2.4845
H5	1.0846	2.1612	2.4845	3.0214		1.7776	2.5020	3.0692
H6	1.0846	2.1612	2.4845	3.0214	1.7776		3.0692	2.5020
H7	2.1612	1.0846	3.0214	2.4845	2.5020	3.0692		1.7776
H8	2.1612	1.0846	3.0214	2.4845	3.0692	2.5020	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.000	C1	C2	H7	111.895
C1	C2	H8	111.895	C2	C1	Br3	109.000
C2	C1	H5	111.895	C2	C1	H6	111.895
Br3	C1	H5	106.866	Br3	C1	H6	106.866
Br4	C2	H7	106.866	Br4	C2	H8	106.866
H5	C1	H6	110.058	H7	C2	H8	110.058

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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	-5223.881030
Energy at 298.15K
HF Energy	-5223.019706
Nuclear repulsion energy	455.022405

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.687	1.176
C2	-0.312	-0.687	1.176
Br3	-0.312	1.782	-0.292
Br4	0.312	-1.782	-0.292
H5	0.033	1.217	2.084
H6	1.393	0.639	1.095
H7	-0.033	-1.217	2.084
H8	-1.393	-0.639	1.095

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5098	1.9348	2.8731	1.0874	1.0854	2.1377	2.1616
C2	1.5098		2.8731	1.9348	2.1377	2.1616	1.0874	1.0854
Br3	1.9348	2.8731		3.6179	2.4675	2.4777	3.8364	2.9924
Br4	2.8731	1.9348	3.6179		3.8364	2.9924	2.4675	2.4777
H5	1.0874	2.1377	2.4675	3.8364		1.7780	2.4341	2.5410
H6	1.0854	2.1616	2.4777	2.9924	1.7780		2.5410	3.0652
H7	2.1377	1.0874	3.8364	2.4675	2.4341	2.5410		1.7780
H8	2.1616	1.0854	2.9924	2.4777	2.5410	3.0652	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.455	C1	C2	H7	109.716
C1	C2	H8	111.760	C2	C1	Br3	112.455
C2	C1	H5	109.716	C2	C1	H6	111.760
Br3	C1	H5	106.039	Br3	C1	H6	106.848
Br4	C2	H7	106.039	Br4	C2	H8	106.848
H5	C1	H6	109.825	H7	C2	H8	109.825

All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)