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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	-5223.430265
Energy at 298.15K	-5223.440473
HF Energy	-5222.843407
Nuclear repulsion energy	415.391220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	3007	0.00
2	A_g	1490	1430	0.00
3	A_g	1306	1253	0.00
4	A_g	1090	1046	0.00
5	A_g	698	670	0.00
6	A_g	195	187	0.00
7	A_u	3218	3087	2.06
8	A_u	1112	1067	3.68
9	A_u	759	728	3.21
10	A_u	108	104	3.91
11	B_g	3198	3068	0.00
12	B_g	1291	1238	0.00
13	B_g	957	918	0.00
14	B_u	3137	3010	10.27
15	B_u	1482	1422	5.09
16	B_u	1216	1167	60.74
17	B_u	621	596	53.04
18	B_u	185	177	5.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.578	0.000
C2	-0.494	-0.578	0.000
Br3	-0.494	2.274	0.000
Br4	0.494	-2.274	0.000
H5	1.126	0.575	0.900
H6	1.126	0.575	-0.900
H7	-1.126	-0.575	0.900
H8	-1.126	-0.575	-0.900

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5205	1.9625	2.8528	1.0999	1.0999	2.1823	2.1823
C2	1.5205		2.8528	1.9625	2.1823	2.1823	1.0999	1.0999
Br3	1.9625	2.8528		4.6548	2.5140	2.5140	3.0544	3.0544
Br4	2.8528	1.9625	4.6548		3.0544	3.0544	2.5140	2.5140
H5	1.0999	2.1823	2.5140	3.0544		1.8000	2.5284	3.1037
H6	1.0999	2.1823	2.5140	3.0544	1.8000		3.1037	2.5284
H7	2.1823	1.0999	3.0544	2.5140	2.5284	3.1037		1.8000
H8	2.1823	1.0999	3.0544	2.5140	3.1037	2.5284	1.8000

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

using model chemistry: QCISD/cc-pVDZ

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	109.326	C1	C2	H7	111.772
C1	C2	H8	111.772	C2	C1	Br3	109.326
C2	C1	H5	111.772	C2	C1	H6	111.772
Br3	C1	H5	106.959	Br3	C1	H6	106.959
Br4	C2	H7	106.959	Br4	C2	H8	106.959
H5	C1	H6	109.819	H7	C2	H8	109.819

	hartrees
Energy at 0K	-5223.427040
Energy at 298.15K
HF Energy	-5222.839423
Nuclear repulsion energy	449.591180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3052	0.36
2	A	3118	2991	20.12
3	A	1471	1412	0.18
4	A	1321	1268	24.46
5	A	1209	1159	2.15
6	A	1059	1016	0.33
7	A	924	886	6.00
8	A	573	550	7.43
9	A	232	223	0.84
10	A	83	80	0.22
11	B	3192	3063	2.92
12	B	3108	2982	3.14
13	B	1464	1404	7.83
14	B	1292	1240	63.96
15	B	1130	1084	2.71
16	B	857	823	13.90
17	B	609	584	11.93
18	B	361	347	4.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.694	1.185
C2	-0.311	-0.694	1.185
Br3	-0.311	1.807	-0.295
Br4	0.311	-1.807	-0.295
H5	0.025	1.224	2.109
H6	1.409	0.647	1.113
H7	-0.025	-1.224	2.109
H8	-1.409	-0.647	1.113

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5221	1.9541	2.9069	1.1027	1.1006	2.1558	2.1825
C2	1.5221		2.9069	1.9541	2.1558	2.1825	1.1027	1.1006
Br3	1.9541	2.9069		3.6676	2.4971	2.5076	3.8797	3.0349
Br4	2.9069	1.9541	3.6676		3.8797	3.0349	2.4971	2.5076
H5	1.1027	2.1558	2.4971	3.8797		1.7997	2.4486	2.5591
H6	1.1006	2.1825	2.5076	3.0349	1.7997		2.5591	3.1002
H7	2.1558	1.1027	3.8797	2.4971	2.4486	2.5591		1.7997
H8	2.1825	1.1006	3.0349	2.5076	2.5591	3.1002	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.898	C1	C2	H7	109.389
C1	C2	H8	111.637	C2	C1	Br3	112.898
C2	C1	H5	109.389	C2	C1	H6	111.637
Br3	C1	H5	106.176	Br3	C1	H6	107.012
Br4	C2	H7	106.176	Br4	C2	H8	107.012
H5	C1	H6	109.540	H7	C2	H8	109.540

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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