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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	-5198.591389
Energy at 298.15K	-5198.601680
HF Energy	-5198.175521
Nuclear repulsion energy	415.951076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	2989	0.00
2	A_g	1592	1487	0.00
3	A_g	1381	1291	0.00
4	A_g	1049	981	0.00
5	A_g	727	680	0.00
6	A_g	201	188	0.00
7	A_u	3280	3065	0.63
8	A_u	1187	1109	3.07
9	A_u	803	750	5.85
10	A_u	110	102	4.63
11	B_g	3257	3043	0.00
12	B_g	1376	1286	0.00
13	B_g	1002	936	0.00
14	B_u	3205	2995	6.03
15	B_u	1593	1488	11.90
16	B_u	1302	1217	51.49
17	B_u	650	607	57.82
18	B_u	190	178	6.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.501	0.576	0.000
C2	-0.501	-0.576	0.000
Br3	-0.501	2.268	0.000
Br4	0.501	-2.268	0.000
H5	1.118	0.568	0.892
H6	1.118	0.568	-0.892
H7	-1.118	-0.568	0.892
H8	-1.118	-0.568	-0.892

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5269	1.9663	2.8448	1.0853	1.0853	2.1744	2.1744
C2	1.5269		2.8448	1.9663	2.1744	2.1744	1.0853	1.0853
Br3	1.9663	2.8448		4.6461	2.5115	2.5115	3.0374	3.0374
Br4	2.8448	1.9663	4.6461		3.0374	3.0374	2.5115	2.5115
H5	1.0853	2.1744	2.5115	3.0374		1.7849	2.5089	3.0790
H6	1.0853	2.1744	2.5115	3.0374	1.7849		3.0790	2.5089
H7	2.1744	1.0853	3.0374	2.5115	2.5089	3.0790		1.7849
H8	2.1744	1.0853	3.0374	2.5115	3.0790	2.5089	1.7849

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

using model chemistry: CISD/3-21G*

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	108.394	C1	C2	H7	111.575
C1	C2	H8	111.575	C2	C1	Br3	108.394
C2	C1	H5	111.575	C2	C1	H6	111.575
Br3	C1	H5	107.218	Br3	C1	H6	107.218
Br4	C2	H7	107.218	Br4	C2	H8	107.218
H5	C1	H6	110.637	H7	C2	H8	110.637

	hartrees
Energy at 0K	-5198.588263
Energy at 298.15K
HF Energy	-5198.171680
Nuclear repulsion energy	455.608261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3027	0.04
2	A	3182	2973	13.32
3	A	1578	1474	0.01
4	A	1395	1304	21.28
5	A	1264	1181	2.37
6	A	1040	972	0.37
7	A	966	902	9.20
8	A	602	562	8.53
9	A	234	219	1.01
10	A	85	79	0.22
11	B	3253	3040	1.33
12	B	3172	2964	1.70
13	B	1581	1477	13.91
14	B	1386	1295	45.50
15	B	1207	1128	2.36
16	B	901	842	16.25
17	B	639	597	9.00
18	B	374	350	6.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.698	1.223
C2	-0.312	-0.698	1.223
Br3	-0.312	1.752	-0.303
Br4	0.312	-1.752	-0.303
H5	0.013	1.241	2.118
H6	1.394	0.647	1.155
H7	-0.013	-1.241	2.118
H8	-1.394	-0.647	1.155

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5287	1.9571	2.8868	1.0886	1.0858	2.1601	2.1733
C2	1.5287		2.8868	1.9571	2.1601	2.1733	1.0886	1.0858
Br3	1.9571	2.8868		3.5597	2.4957	2.5019	3.8616	3.0092
Br4	2.8868	1.9571	3.5597		3.8616	3.0092	2.4957	2.5019
H5	1.0886	2.1601	2.4957	3.8616		1.7856	2.4824	2.5438
H6	1.0858	2.1733	2.5019	3.0092	1.7856		2.5438	3.0739
H7	2.1601	1.0886	3.8616	2.4957	2.4824	2.5438		1.7856
H8	2.1733	1.0858	3.0092	2.5019	2.5438	3.0739	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.226	C1	C2	H7	110.099
C1	C2	H8	111.322	C2	C1	Br3	111.226
C2	C1	H5	110.099	C2	C1	H6	111.322
Br3	C1	H5	106.542	Br3	C1	H6	107.105
Br4	C2	H7	106.542	Br4	C2	H8	107.105
H5	C1	H6	110.403	H7	C2	H8	110.403

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

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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