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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	-5221.423469
Energy at 298.15K
HF Energy	-5221.159054
Nuclear repulsion energy	421.597614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3133	3133	0.00	120.27	0.05	0.09
2	A_g	1502	1502	0.00	12.31	0.75	0.86
3	A_g	1305	1305	0.00	22.11	0.34	0.50
4	A_g	1077	1077	0.00	6.26	0.75	0.86
5	A_g	703	703	0.00	66.03	0.25	0.40
6	A_g	198	198	0.00	3.70	0.24	0.39
7	A_u	3215	3215	0.32	0.00	0.22	0.36
8	A_u	1123	1123	2.74	0.00	0.21	0.35
9	A_u	766	766	3.23	0.00	0.00	0.00
10	A_u	106	106	4.11	0.00	0.00	0.00
11	B_g	3193	3193	0.00	74.73	0.75	0.86
12	B_g	1305	1305	0.00	5.25	0.75	0.86
13	B_g	965	965	0.00	3.54	0.75	0.86
14	B_u	3141	3141	6.73	0.00	0.00	0.00
15	B_u	1501	1501	5.55	0.00	0.00	0.00
16	B_u	1228	1228	49.15	0.00	0.00	0.00
17	B_u	635	635	57.96	0.00	0.00	0.00
18	B_u	187	187	5.69	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.575	0.000
C2	-0.490	-0.575	0.000
Br3	-0.490	2.238	0.000
Br4	0.490	-2.238	0.000
H5	1.118	0.565	0.887
H6	1.118	0.565	-0.887
H7	-1.118	-0.565	0.887
H8	-1.118	-0.565	-0.887

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5108	1.9303	2.8133	1.0869	1.0869	2.1612	2.1612
C2	1.5108		2.8133	1.9303	2.1612	2.1612	1.0869	1.0869
Br3	1.9303	2.8133		4.5825	2.4844	2.4844	3.0064	3.0064
Br4	2.8133	1.9303	4.5825		3.0064	3.0064	2.4844	2.4844
H5	1.0869	2.1612	2.4844	3.0064		1.7742	2.5048	3.0695
H6	1.0869	2.1612	2.4844	3.0064	1.7742		3.0695	2.5048
H7	2.1612	1.0869	3.0064	2.4844	2.5048	3.0695		1.7742
H8	2.1612	1.0869	3.0064	2.4844	3.0695	2.5048	1.7742

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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	109.074	C1	C2	H7	111.561
C1	C2	H8	111.561	C2	C1	Br3	109.074
C2	C1	H5	111.561	C2	C1	H6	111.561
Br3	C1	H5	107.537	Br3	C1	H6	107.537
Br4	C2	H7	107.537	Br4	C2	H8	107.537
H5	C1	H6	109.406	H7	C2	H8	109.406

	hartrees
Energy at 0K	-5221.421226
Energy at 298.15K
HF Energy	-5221.156093
Nuclear repulsion energy	459.411812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3178	3178	0.13	81.86	0.75	0.86
2	A	3117	3117	14.11	178.35	0.02	0.04
3	A	1486	1486	0.13	4.84	0.73	0.84
4	A	1325	1325	18.23	2.64	0.39	0.56
5	A	1207	1207	1.63	9.22	0.74	0.85
6	A	1046	1046	0.71	2.15	0.75	0.85
7	A	933	933	6.06	4.01	0.37	0.54
8	A	591	591	6.94	17.50	0.06	0.11
9	A	232	232	0.96	0.84	0.24	0.39
10	A	85	85	0.20	0.70	0.64	0.78
11	B	3191	3191	1.29	25.81	0.75	0.86
12	B	3110	3110	1.79	41.16	0.75	0.86
13	B	1482	1482	9.79	13.47	0.75	0.86
14	B	1295	1295	51.08	0.77	0.75	0.86
15	B	1140	1140	1.45	3.07	0.75	0.86
16	B	864	864	14.13	0.67	0.75	0.86
17	B	625	625	10.19	6.92	0.75	0.86
18	B	367	367	5.32	1.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	0.692	1.190
C2	-0.304	-0.692	1.190
Br3	-0.304	1.750	-0.296
Br4	0.304	-1.750	-0.296
H5	0.008	1.221	2.096
H6	1.389	0.649	1.136
H7	-0.008	-1.221	2.096
H8	-1.389	-0.649	1.136

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5119	1.9232	2.8587	1.0898	1.0874	2.1397	2.1607
C2	1.5119		2.8587	1.9232	2.1397	2.1607	1.0898	1.0874
Br3	1.9232	2.8587		3.5516	2.4701	2.4760	3.8258	2.9971
Br4	2.8587	1.9232	3.5516		3.8258	2.9971	2.4701	2.4760
H5	1.0898	2.1397	2.4701	3.8258		1.7765	2.4422	2.5243
H6	1.0874	2.1607	2.4760	2.9971	1.7765		2.5243	3.0667
H7	2.1397	1.0898	3.8258	2.4701	2.4422	2.5243		1.7765
H8	2.1607	1.0874	2.9971	2.4760	2.5243	3.0667	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.100	C1	C2	H7	109.590
C1	C2	H8	111.413	C2	C1	Br3	112.100
C2	C1	H5	109.590	C2	C1	H6	111.413
Br3	C1	H5	106.848	Br3	C1	H6	107.382
Br4	C2	H7	106.848	Br4	C2	H8	107.382
H5	C1	H6	109.364	H7	C2	H8	109.364

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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