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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	-5218.370451
Energy at 298.15K	-5218.380663
HF Energy	-5217.846818
Nuclear repulsion energy	415.768341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	2990	0.00
2	A_g	1543	1460	0.00
3	A_g	1343	1271	0.00
4	A_g	1105	1046	0.00
5	A_g	703	666	0.00
6	A_g	196	185	0.00
7	A_u	3242	3069	0.81
8	A_u	1137	1077	3.24
9	A_u	772	730	3.82
10	A_u	106	100	4.92
11	B_g	3223	3051	0.00
12	B_g	1327	1256	0.00
13	B_g	973	921	0.00
14	B_u	3164	2995	6.14
15	B_u	1536	1454	7.51
16	B_u	1252	1185	55.38
17	B_u	622	589	53.85
18	B_u	188	178	6.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.495	0.572	0.000
C2	-0.495	-0.572	0.000
Br3	-0.495	2.277	0.000
Br4	0.495	-2.277	0.000
H5	1.119	0.571	0.895
H6	1.119	0.571	-0.895
H7	-1.119	-0.571	0.895
H8	-1.119	-0.571	-0.895

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5134	1.9710	2.8490	1.0906	1.0906	2.1707	2.1707
C2	1.5134		2.8490	1.9710	2.1707	2.1707	1.0906	1.0906
Br3	1.9710	2.8490		4.6597	2.5128	2.5128	3.0493	3.0493
Br4	2.8490	1.9710	4.6597		3.0493	3.0493	2.5128	2.5128
H5	1.0906	2.1707	2.5128	3.0493		1.7890	2.5124	3.0843
H6	1.0906	2.1707	2.5128	3.0493	1.7890		3.0843	2.5124
H7	2.1707	1.0906	3.0493	2.5128	2.5124	3.0843		1.7890
H8	2.1707	1.0906	3.0493	2.5128	3.0843	2.5124	1.7890

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

using model chemistry: CCD/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	108.995	C1	C2	H7	111.917
C1	C2	H8	111.917	C2	C1	Br3	108.995
C2	C1	H5	111.917	C2	C1	H6	111.917
Br3	C1	H5	106.766	Br3	C1	H6	106.766
Br4	C2	H7	106.766	Br4	C2	H8	106.766
H5	C1	H6	110.207	H7	C2	H8	110.207

	hartrees
Energy at 0K	-5218.368217
Energy at 298.15K
HF Energy	-5217.843426
Nuclear repulsion energy	454.003670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3034	0.10
2	A	3141	2973	13.95
3	A	1528	1446	0.10
4	A	1358	1285	23.35
5	A	1234	1168	1.61
6	A	1069	1011	0.16
7	A	944	894	5.88
8	A	577	546	8.04
9	A	234	222	1.05
10	A	91	86	0.23
11	B	3217	3045	1.49
12	B	3133	2966	1.78
13	B	1519	1438	10.51
14	B	1330	1259	53.38
15	B	1156	1094	2.39
16	B	876	829	13.69
17	B	613	580	9.24
18	B	368	348	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.691	1.213
C2	-0.309	-0.691	1.213
Br3	-0.309	1.768	-0.301
Br4	0.309	-1.768	-0.301
H5	0.015	1.234	2.115
H6	1.397	0.648	1.143
H7	-0.015	-1.234	2.115
H8	-1.397	-0.648	1.143

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5143	1.9582	2.8880	1.0934	1.0908	2.1510	2.1701
C2	1.5143		2.8880	1.9582	2.1510	2.1701	1.0934	1.0908
Br3	1.9582	2.8880		3.5904	2.4953	2.5005	3.8653	3.0180
Br4	2.8880	1.9582	3.5904		3.8653	3.0180	2.4953	2.5005
H5	1.0934	2.1510	2.4953	3.8653		1.7882	2.4692	2.5459
H6	1.0908	2.1701	2.5005	3.0180	1.7882		2.5459	3.0799
H7	2.1510	1.0934	3.8653	2.4953	2.4692	2.5459		1.7882
H8	2.1701	1.0908	3.0180	2.5005	2.5459	3.0799	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.909	C1	C2	H7	110.103
C1	C2	H8	111.791	C2	C1	Br3	111.909
C2	C1	H5	110.103	C2	C1	H6	111.791
Br3	C1	H5	106.226	Br3	C1	H6	106.705
Br4	C2	H7	106.226	Br4	C2	H8	106.705
H5	C1	H6	109.906	H7	C2	H8	109.906

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

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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