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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	-5223.892233
Energy at 298.15K
HF Energy	-5223.022643
Nuclear repulsion energy	418.329636

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.573	0.000
C2	-0.493	-0.573	0.000
Br3	-0.493	2.257	0.000
Br4	0.493	-2.257	0.000
H5	1.116	0.571	0.890
H6	1.116	0.571	-0.890
H7	-1.116	-0.571	0.890
H8	-1.116	-0.571	-0.890

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5120	1.9519	2.8304	1.0863	1.0863	2.1658	2.1658
C2	1.5120		2.8304	1.9519	2.1658	2.1658	1.0863	1.0863
Br3	1.9519	2.8304		4.6212	2.4947	2.4947	3.0302	3.0302
Br4	2.8304	1.9519	4.6212		3.0302	3.0302	2.4947	2.4947
H5	1.0863	2.1658	2.4947	3.0302		1.7802	2.5073	3.0750
H6	1.0863	2.1658	2.4947	3.0302	1.7802		3.0750	2.5073
H7	2.1658	1.0863	3.0302	2.4947	2.5073	3.0750		1.7802
H8	2.1658	1.0863	3.0302	2.4947	3.0750	2.5073	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.933	C1	C2	H7	111.889
C1	C2	H8	111.889	C2	C1	Br3	108.933
C2	C1	H5	111.889	C2	C1	H6	111.889
Br3	C1	H5	106.914	Br3	C1	H6	106.914
Br4	C2	H7	106.914	Br4	C2	H8	106.914
H5	C1	H6	110.045	H7	C2	H8	110.045

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

using model chemistry: QCISD(T)/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	-5223.889132
Energy at 298.15K
HF Energy	-5223.018436
Nuclear repulsion energy	452.954655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3154	2992
2	A	3096	2937
3	A	1471	1395
4	A	1315	1248
5	A	1197	1135
6	A	1046	992
7	A	915	868
8	A	575	545
9	A	231	219
10	A	81	77
11	B	3166	3003
12	B	3088	2930
13	B	1466	1391
14	B	1286	1220
15	B	1128	1070
16	B	856	812
17	B	608	577
18	B	357	339

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.688	1.178
C2	-0.314	-0.688	1.178
Br3	-0.314	1.792	-0.293
Br4	0.314	-1.792	-0.293
H5	0.041	1.217	2.091
H6	1.397	0.636	1.093
H7	-0.041	-1.217	2.091
H8	-1.397	-0.636	1.093

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5131	1.9439	2.8836	1.0891	1.0870	2.1418	2.1653
C2	1.5131		2.8836	1.9439	2.1418	2.1653	1.0891	1.0870
Br3	1.9439	2.8836		3.6385	2.4778	2.4872	3.8481	2.9977
Br4	2.8836	1.9439	3.6385		3.8481	2.9977	2.4778	2.4872
H5	1.0891	2.1418	2.4778	3.8481		1.7804	2.4349	2.5487
H6	1.0870	2.1653	2.4872	2.9977	1.7804		2.5487	3.0695
H7	2.1418	1.0891	3.8481	2.4778	2.4349	2.5487		1.7804
H8	2.1653	1.0870	2.9977	2.4872	2.5487	3.0695	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.455	C1	C2	H7	109.713
C1	C2	H8	111.722	C2	C1	Br3	112.455
C2	C1	H5	109.713	C2	C1	H6	111.722
Br3	C1	H5	106.100	Br3	C1	H6	106.859
Br4	C2	H7	106.100	Br4	C2	H8	106.859
H5	C1	H6	109.798	H7	C2	H8	109.798

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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