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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	-5218.458771
Energy at 298.15K
HF Energy	-5217.886138
Nuclear repulsion energy	415.404705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3159	3032
2	A_g	1526	1465
3	A_g	1338	1284
4	A_g	1092	1048
5	A_g	688	660
6	A_g	194	186
7	A_u	3248	3117
8	A_u	1124	1078
9	A_u	774	742
10	A_u	124	119
11	B_g	3227	3096
12	B_g	1312	1259
13	B_g	978	939
14	B_u	3165	3038
15	B_u	1521	1460
16	B_u	1246	1195
17	B_u	607	582
18	B_u	176	169

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.573	0.000
C2	-0.494	-0.573	0.000
Br3	-0.494	2.276	0.000
Br4	0.494	-2.276	0.000
H5	1.116	0.576	0.892
H6	1.116	0.576	-0.892
H7	-1.116	-0.576	0.892
H8	-1.116	-0.576	-0.892

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5133	1.9684	2.8494	1.0874	1.0874	2.1693	2.1693
C2	1.5133		2.8494	1.9684	2.1693	2.1693	1.0874	1.0874
Br3	1.9684	2.8494		4.6580	2.5055	2.5055	3.0519	3.0519
Br4	2.8494	1.9684	4.6580		3.0519	3.0519	2.5055	2.5055
H5	1.0874	2.1693	2.5055	3.0519		1.7840	2.5107	3.0800
H6	1.0874	2.1693	2.5055	3.0519	1.7840		3.0800	2.5107
H7	2.1693	1.0874	3.0519	2.5055	2.5107	3.0800		1.7840
H8	2.1693	1.0874	3.0519	2.5055	3.0800	2.5107	1.7840

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

using model chemistry: CCSD(T)/6-31+G**

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	109.147	C1	C2	H7	112.011
C1	C2	H8	112.011	C2	C1	Br3	109.147
C2	C1	H5	112.011	C2	C1	H6	112.011
Br3	C1	H5	106.568	Br3	C1	H6	106.568
Br4	C2	H7	106.568	Br4	C2	H8	106.568
H5	C1	H6	110.235	H7	C2	H8	110.235

	hartrees
Energy at 0K	-5218.456098
Energy at 298.15K
HF Energy	-5217.882475
Nuclear repulsion energy	449.432415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3214	3084
2	A	3144	3017
3	A	1514	1453
4	A	1347	1292
5	A	1219	1170
6	A	1067	1024
7	A	936	899
8	A	560	537
9	A	245	235
10	A	74	71
11	B	3225	3094
12	B	3136	3009
13	B	1508	1447
14	B	1318	1265
15	B	1142	1096
16	B	877	842
17	B	595	571
18	B	369	354

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	0.685	1.184
C2	-0.323	-0.685	1.184
Br3	-0.323	1.807	-0.294
Br4	0.323	-1.807	-0.294
H5	0.058	1.217	2.098
H6	1.405	0.624	1.087
H7	-0.058	-1.217	2.098
H8	-1.405	-0.624	1.087

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5142	1.9653	2.8973	1.0902	1.0876	2.1437	2.1700
C2	1.5142		2.8973	1.9653	2.1437	2.1700	1.0902	1.0876
Br3	1.9653	2.8973		3.6720	2.4931	2.5084	3.8646	2.9984
Br4	2.8973	1.9653	3.6720		3.8646	2.9984	2.4931	2.5084
H5	1.0902	2.1437	2.4931	3.8646		1.7850	2.4359	2.5595
H6	1.0876	2.1700	2.5084	2.9984	1.7850		2.5595	3.0745
H7	2.1437	1.0902	3.8646	2.4931	2.4359	2.5595		1.7850
H8	2.1700	1.0876	2.9984	2.5084	2.5595	3.0745	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.101	C1	C2	H7	109.717
C1	C2	H8	111.983	C2	C1	Br3	112.101
C2	C1	H5	109.717	C2	C1	H6	111.983
Br3	C1	H5	105.774	Br3	C1	H6	106.960
Br4	C2	H7	105.774	Br4	C2	H8	106.960
H5	C1	H6	110.095	H7	C2	H8	110.095

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

using model chemistry: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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