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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	-5223.444961
Energy at 298.15K
HF Energy	-5222.845757
Nuclear repulsion energy	420.462967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	2964	0.00
2	A_g	1561	1439	0.00
3	A_g	1370	1263	0.00
4	A_g	1116	1029	0.00
5	A_g	734	676	0.00
6	A_g	203	187	0.00
7	A_u	3298	3040	0.00
8	A_u	1171	1080	2.34
9	A_u	786	724	2.92
10	A_u	108	100	4.63
11	B_g	3276	3019	0.00
12	B_g	1352	1246	0.00
13	B_g	1004	926	0.00
14	B_u	3221	2969	6.87
15	B_u	1557	1435	8.61
16	B_u	1284	1183	60.02
17	B_u	656	605	63.57
18	B_u	192	177	5.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.573	0.000
C2	-0.488	-0.573	0.000
Br3	-0.488	2.248	0.000
Br4	0.488	-2.248	0.000
H5	1.107	0.573	0.883
H6	1.107	0.573	-0.883
H7	-1.107	-0.573	0.883
H8	-1.107	-0.573	-0.883

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5051	1.9387	2.8214	1.0781	1.0781	2.1531	2.1531
C2	1.5051		2.8214	1.9387	2.1531	2.1531	1.0781	1.0781
Br3	1.9387	2.8214		4.6013	2.4756	2.4756	3.0204	3.0204
Br4	2.8214	1.9387	4.6013		3.0204	3.0204	2.4756	2.4756
H5	1.0781	2.1531	2.4756	3.0204		1.7651	2.4931	3.0547
H6	1.0781	2.1531	2.4756	3.0204	1.7651		3.0547	2.4931
H7	2.1531	1.0781	3.0204	2.4756	2.4931	3.0547		1.7651
H8	2.1531	1.0781	3.0204	2.4756	3.0547	2.4931	1.7651

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

using model chemistry: CISD/6-311+G(3df,2p)

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	109.378	C1	C2	H7	111.860
C1	C2	H8	111.860	C2	C1	Br3	109.378
C2	C1	H5	111.860	C2	C1	H6	111.860
Br3	C1	H5	106.795	Br3	C1	H6	106.795
Br4	C2	H7	106.795	Br4	C2	H8	106.795
H5	C1	H6	109.896	H7	C2	H8	109.896

	hartrees
Energy at 0K	-5223.441620
Energy at 298.15K
HF Energy	-5222.841689
Nuclear repulsion energy	454.061354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3005	0.04
2	A	3201	2951	14.66
3	A	1545	1424	0.40
4	A	1384	1275	20.04
5	A	1263	1164	0.69
6	A	1090	1005	0.56
7	A	961	886	6.74
8	A	604	556	7.58
9	A	239	220	1.17
10	A	84	78	0.27
11	B	3272	3016	0.59
12	B	3191	2941	2.48
13	B	1540	1419	12.13
14	B	1355	1249	66.29
15	B	1187	1094	1.41
16	B	899	828	15.39
17	B	642	591	13.94
18	B	375	346	5.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.686	1.164
C2	-0.310	-0.686	1.164
Br3	-0.310	1.796	-0.290
Br4	0.310	-1.796	-0.290
H5	0.036	1.204	2.073
H6	1.385	0.639	1.087
H7	-0.036	-1.204	2.073
H8	-1.385	-0.639	1.087

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5065	1.9313	2.8765	1.0810	1.0787	2.1257	2.1533
C2	1.5065		2.8765	1.9313	2.1257	2.1533	1.0810	1.0787
Br3	1.9313	2.8765		3.6444	2.4602	2.4712	3.8281	2.9961
Br4	2.8765	1.9313	3.6444		3.8281	2.9961	2.4602	2.4712
H5	1.0810	2.1257	2.4602	3.8281		1.7639	2.4088	2.5276
H6	1.0787	2.1533	2.4712	2.9961	1.7639		2.5276	3.0508
H7	2.1257	1.0810	3.8281	2.4602	2.4088	2.5276		1.7639
H8	2.1533	1.0787	2.9961	2.4712	2.5276	3.0508	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.017	C1	C2	H7	109.377
C1	C2	H8	111.736	C2	C1	Br3	113.017
C2	C1	H5	109.377	C2	C1	H6	111.736
Br3	C1	H5	106.050	Br3	C1	H6	106.933
Br4	C2	H7	106.050	Br4	C2	H8	106.933
H5	C1	H6	109.524	H7	C2	H8	109.524

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

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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