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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	-5218.924349
Energy at 298.15K
HF Energy	-5218.214424
Nuclear repulsion energy	420.896477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3131	3131
2	A_g	1499	1499
3	A_g	1308	1308
4	A_g	1076	1076
5	A_g	711	711
6	A_g	199	199
7	A_u	3212	3212
8	A_u	1120	1120
9	A_u	759	759
10	A_u	106	106
11	B_g	3191	3191
12	B_g	1299	1299
13	B_g	961	961
14	B_u	3138	3138
15	B_u	1498	1498
16	B_u	1226	1226
17	B_u	644	644
18	B_u	191	191

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.578	0.000
C2	-0.492	-0.578	0.000
Br3	-0.492	2.241	0.000
Br4	0.492	-2.241	0.000
H5	1.121	0.565	0.890
H6	1.121	0.565	-0.890
H7	-1.121	-0.565	0.890
H8	-1.121	-0.565	-0.890

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5175	1.9329	2.8185	1.0897	1.0897	2.1678	2.1678
C2	1.5175		2.8185	1.9329	2.1678	2.1678	1.0897	1.0897
Br3	1.9329	2.8185		4.5887	2.4910	2.4910	3.0097	3.0097
Br4	2.8185	1.9329	4.5887		3.0097	3.0097	2.4910	2.4910
H5	1.0897	2.1678	2.4910	3.0097		1.7791	2.5110	3.0774
H6	1.0897	2.1678	2.4910	3.0097	1.7791		3.0774	2.5110
H7	2.1678	1.0897	3.0097	2.4910	2.5110	3.0774		1.7791
H8	2.1678	1.0897	3.0097	2.4910	3.0774	2.5110	1.7791

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

using model chemistry: CCSD(T)/6-31G(2df,p)

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	108.949	C1	C2	H7	111.439
C1	C2	H8	111.439	C2	C1	Br3	108.949
C2	C1	H5	111.439	C2	C1	H6	111.439
Br3	C1	H5	107.713	Br3	C1	H6	107.713
Br4	C2	H7	107.713	Br4	C2	H8	107.713
H5	C1	H6	109.442	H7	C2	H8	109.442

	hartrees
Energy at 0K	-5218.922489
Energy at 298.15K
HF Energy	-5218.211085
Nuclear repulsion energy	459.102038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3178	3178
2	A	3118	3118
3	A	1487	1487
4	A	1323	1323
5	A	1205	1205
6	A	1044	1044
7	A	931	931
8	A	594	594
9	A	233	233
10	A	88	88
11	B	3191	3191
12	B	3110	3110
13	B	1483	1483
14	B	1294	1294
15	B	1136	1136
16	B	862	862
17	B	627	627
18	B	366	366

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.695	1.195
C2	-0.307	-0.695	1.195
Br3	-0.307	1.747	-0.297
Br4	0.307	-1.747	-0.297
H5	0.013	1.226	2.103
H6	1.394	0.647	1.138
H7	-0.013	-1.226	2.103
H8	-1.394	-0.647	1.138

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5193	1.9266	2.8621	1.0922	1.0901	2.1485	2.1674
C2	1.5193		2.8621	1.9266	2.1485	2.1674	1.0922	1.0901
Br3	1.9266	2.8621		3.5478	2.4769	2.4832	3.8325	2.9959
Br4	2.8621	1.9266	3.5478		3.8325	2.9959	2.4769	2.4832
H5	1.0922	2.1485	2.4769	3.8325		1.7819	2.4522	2.5333
H6	1.0901	2.1674	2.4832	2.9959	1.7819		2.5333	3.0742
H7	2.1485	1.0922	3.8325	2.4769	2.4522	2.5333		1.7819
H8	2.1674	1.0901	2.9959	2.4832	2.5333	3.0742	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.775	C1	C2	H7	109.636
C1	C2	H8	111.263	C2	C1	Br3	111.775
C2	C1	H5	109.636	C2	C1	H6	111.263
Br3	C1	H5	107.007	Br3	C1	H6	107.551
Br4	C2	H7	107.007	Br4	C2	H8	107.551
H5	C1	H6	109.485	H7	C2	H8	109.485

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

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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