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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	-910.089266
Energy at 298.15K
HF Energy	-909.113219
Nuclear repulsion energy	280.300133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3131	3131
2	A_g	1499	1499
3	A_g	1303	1303
4	A_g	1090	1090
5	A_g	696	696
6	A_g	193	193
7	A_u	3193	3193
8	A_u	1115	1115
9	A_u	759	759
10	A_u	105	105
11	B_g	3169	3169
12	B_g	1301	1301
13	B_g	955	955
14	B_u	3138	3138
15	B_u	1497	1497
16	B_u	1218	1218
17	B_u	625	625
18	B_u	177	177

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.569	0.000
C2	-0.491	-0.569	0.000
Br3	-0.491	2.248	0.000
Br4	0.491	-2.248	0.000
H5	1.111	0.568	0.887
H6	1.111	0.568	-0.887
H7	-1.111	-0.568	0.887
H8	-1.111	-0.568	-0.887

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5040	1.9455	2.8175	1.0819	1.0819	2.1554	2.1554
C2	1.5040		2.8175	1.9455	2.1554	2.1554	1.0819	1.0819
Br3	1.9455	2.8175		4.6027	2.4855	2.4855	3.0166	3.0166
Br4	2.8175	1.9455	4.6027		3.0166	3.0166	2.4855	2.4855
H5	1.0819	2.1554	2.4855	3.0166		1.7743	2.4944	3.0611
H6	1.0819	2.1554	2.4855	3.0166	1.7743		3.0611	2.4944
H7	2.1554	1.0819	3.0166	2.4855	2.4944	3.0611		1.7743
H8	2.1554	1.0819	3.0166	2.4855	3.0611	2.4944	1.7743

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

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

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.861	C1	C2	H7	111.890
C1	C2	H8	111.890	C2	C1	Br3	108.861
C2	C1	H5	111.890	C2	C1	H6	111.890
Br3	C1	H5	106.881	Br3	C1	H6	106.881
Br4	C2	H7	106.881	Br4	C2	H8	106.881
H5	C1	H6	110.175	H7	C2	H8	110.175

	hartrees
Energy at 0K	-910.086352
Energy at 298.15K
HF Energy	-909.108921
Nuclear repulsion energy	298.013229

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.685	1.184
C2	-0.311	-0.685	1.184
Br3	-0.311	1.773	-0.294
Br4	0.311	-1.773	-0.294
H5	0.031	1.217	2.086
H6	1.390	0.635	1.104
H7	-0.031	-1.217	2.086
H8	-1.390	-0.635	1.104

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5049	1.9374	2.8682	1.0847	1.0828	2.1333	2.1545
C2	1.5049		2.8682	1.9374	2.1333	2.1545	1.0847	1.0828
Br3	1.9374	2.8682		3.6004	2.4684	2.4783	3.8323	2.9864
Br4	2.8682	1.9374	3.6004		3.8323	2.9864	2.4684	2.4783
H5	1.0847	2.1333	2.4684	3.8323		1.7749	2.4349	2.5326
H6	1.0828	2.1545	2.4783	2.9864	1.7749		2.5326	3.0559
H7	2.1333	1.0847	3.8323	2.4684	2.4349	2.5326		1.7749
H8	2.1545	1.0828	2.9864	2.4783	2.5326	3.0559	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.252	C1	C2	H7	109.862
C1	C2	H8	111.693	C2	C1	Br3	112.252
C2	C1	H5	109.862	C2	C1	H6	111.693
Br3	C1	H5	106.057	Br3	C1	H6	106.842
Br4	C2	H7	106.057	Br4	C2	H8	106.842
H5	C1	H6	109.942	H7	C2	H8	109.942

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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