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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	-5218.389045
Energy at 298.15K	-5218.399202
HF Energy	-5217.846503
Nuclear repulsion energy	414.551974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3133	3015
2	A_g	1530	1472
3	A_g	1320	1270
4	A_g	1092	1051
5	A_g	681	656
6	A_g	192	185
7	A_u	3217	3095
8	A_u	1119	1077
9	A_u	764	735
10	A_u	102	98
11	B_g	3198	3076
12	B_g	1313	1263
13	B_g	960	923
14	B_u	3139	3020
15	B_u	1523	1465
16	B_u	1231	1185
17	B_u	602	579
18	B_u	183	176

Atom	x (Å)	y (Å)	z (Å)
C1	0.498	0.571	0.000
C2	-0.498	-0.571	0.000
Br3	-0.498	2.278	0.000
Br4	0.498	-2.278	0.000
H5	1.122	0.571	0.896
H6	1.122	0.571	-0.896
H7	-1.122	-0.571	0.896
H8	-1.122	-0.571	-0.896

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5148	1.9768	2.8485	1.0920	1.0920	2.1753	2.1753
C2	1.5148		2.8485	1.9768	2.1753	2.1753	1.0920	1.0920
Br3	1.9768	2.8485		4.6636	2.5181	2.5181	3.0514	3.0514
Br4	2.8485	1.9768	4.6636		3.0514	3.0514	2.5181	2.5181
H5	1.0920	2.1753	2.5181	3.0514		1.7923	2.5184	3.0911
H6	1.0920	2.1753	2.5181	3.0514	1.7923		3.0911	2.5184
H7	2.1753	1.0920	3.0514	2.5181	2.5184	3.0911		1.7923
H8	2.1753	1.0920	3.0514	2.5181	3.0911	2.5184	1.7923

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

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

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	108.614	C1	C2	H7	112.108
C1	C2	H8	112.108	C2	C1	Br3	108.614
C2	C1	H5	112.108	C2	C1	H6	112.108
Br3	C1	H5	106.700	Br3	C1	H6	106.700
Br4	C2	H7	106.700	Br4	C2	H8	106.700
H5	C1	H6	110.302	H7	C2	H8	110.302

	hartrees
Energy at 0K	-5218.386862
Energy at 298.15K
HF Energy	-5217.843091
Nuclear repulsion energy	453.550876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3182	3061
2	A	3115	2997
3	A	1515	1458
4	A	1338	1288
5	A	1215	1169
6	A	1054	1014
7	A	933	898
8	A	562	541
9	A	234	226
10	A	91	88
11	B	3193	3072
12	B	3108	2990
13	B	1506	1449
14	B	1309	1259
15	B	1139	1096
16	B	864	831
17	B	596	574
18	B	361	348

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.691	1.223
C2	-0.311	-0.691	1.223
Br3	-0.311	1.765	-0.303
Br4	0.311	-1.765	-0.303
H5	0.015	1.241	2.122
H6	1.400	0.648	1.149
H7	-0.015	-1.241	2.122
H8	-1.400	-0.648	1.149

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5157	1.9668	2.8915	1.0952	1.0924	2.1558	2.1739
C2	1.5157		2.8915	1.9668	2.1558	2.1739	1.0952	1.0924
Br3	1.9668	2.8915		3.5847	2.5027	2.5071	3.8736	3.0195
Br4	2.8915	1.9668	3.5847		3.8736	3.0195	2.5027	2.5071
H5	1.0952	2.1558	2.5027	3.8736		1.7938	2.4815	2.5524
H6	1.0924	2.1739	2.5071	3.0195	1.7938		2.5524	3.0853
H7	2.1558	1.0952	3.8736	2.5027	2.4815	2.5524		1.7938
H8	2.1739	1.0924	3.0195	2.5071	2.5524	3.0853	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.601	C1	C2	H7	110.275
C1	C2	H8	111.902	C2	C1	Br3	111.601
C2	C1	H5	110.275	C2	C1	H6	111.902
Br3	C1	H5	106.121	Br3	C1	H6	106.557
Br4	C2	H7	106.121	Br4	C2	H8	106.557
H5	C1	H6	110.170	H7	C2	H8	110.170

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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