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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	-5223.439657
Energy at 298.15K
HF Energy	-5222.827606
Nuclear repulsion energy	415.830318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3113	3003
2	A_g	1496	1444
3	A_g	1328	1281
4	A_g	1079	1041
5	A_g	693	668
6	A_g	194	187
7	A_u	3194	3081
8	A_u	1130	1090
9	A_u	767	740
10	A_u	109	105
11	B_g	3173	3061
12	B_g	1306	1260
13	B_g	970	935
14	B_u	3119	3009
15	B_u	1490	1438
16	B_u	1238	1195
17	B_u	614	592
18	B_u	184	177

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.577	0.000
C2	-0.494	-0.577	0.000
Br3	-0.494	2.273	0.000
Br4	0.494	-2.273	0.000
H5	1.119	0.570	0.894
H6	1.119	0.570	-0.894
H7	-1.119	-0.570	0.894
H8	-1.119	-0.570	-0.894

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5188	1.9621	2.8501	1.0915	1.0915	2.1720	2.1720
C2	1.5188		2.8501	1.9621	2.1720	2.1720	1.0915	1.0915
Br3	1.9621	2.8501		4.6518	2.5098	2.5098	3.0457	3.0457
Br4	2.8501	1.9621	4.6518		3.0457	3.0457	2.5098	2.5098
H5	1.0915	2.1720	2.5098	3.0457		1.7888	2.5122	3.0840
H6	1.0915	2.1720	2.5098	3.0457	1.7888		3.0840	2.5122
H7	2.1720	1.0915	3.0457	2.5098	2.5122	3.0840		1.7888
H8	2.1720	1.0915	3.0457	2.5098	3.0840	2.5122	1.7888

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

using model chemistry: CCSD(T)/6-311G**

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	109.266	C1	C2	H7	111.578
C1	C2	H8	111.578	C2	C1	Br3	109.266
C2	C1	H5	111.578	C2	C1	H6	111.578
Br3	C1	H5	107.079	Br3	C1	H6	107.079
Br4	C2	H7	107.079	Br4	C2	H8	107.079
H5	C1	H6	110.053	H7	C2	H8	110.053

	hartrees
Energy at 0K	-5223.436163
Energy at 298.15K
HF Energy	-5222.823405
Nuclear repulsion energy	449.746122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3157	3046
2	A	3098	2988
3	A	1481	1429
4	A	1339	1291
5	A	1210	1168
6	A	1053	1016
7	A	930	897
8	A	568	548
9	A	237	228
10	A	84	81
11	B	3169	3057
12	B	3089	2980
13	B	1472	1420
14	B	1311	1265
15	B	1139	1099
16	B	863	833
17	B	604	583
18	B	361	349

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.693	1.183
C2	-0.313	-0.693	1.183
Br3	-0.313	1.809	-0.294
Br4	0.313	-1.809	-0.294
H5	0.028	1.215	2.101
H6	1.401	0.641	1.107
H7	-0.028	-1.215	2.101
H8	-1.401	-0.641	1.107

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5207	1.9539	2.9053	1.0945	1.0921	2.1453	2.1732
C2	1.5207		2.9053	1.9539	2.1453	2.1732	1.0945	1.0921
Br3	1.9539	2.9053		3.6710	2.4917	2.5028	3.8686	3.0252
Br4	2.9053	1.9539	3.6710		3.8686	3.0252	2.4917	2.5028
H5	1.0945	2.1453	2.4917	3.8686		1.7895	2.4314	2.5452
H6	1.0921	2.1732	2.5028	3.0252	1.7895		2.5452	3.0815
H7	2.1453	1.0945	3.8686	2.4917	2.4314	2.5452		1.7895
H8	2.1732	1.0921	3.0252	2.5028	2.5452	3.0815	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.882	C1	C2	H7	109.154
C1	C2	H8	111.505	C2	C1	Br3	112.882
C2	C1	H5	109.154	C2	C1	H6	111.505
Br3	C1	H5	106.198	Br3	C1	H6	107.088
Br4	C2	H7	106.198	Br4	C2	H8	107.088
H5	C1	H6	109.851	H7	C2	H8	109.851

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

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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