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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	-5223.305912
Energy at 298.15K	-5223.316217
HF Energy	-5222.822259
Nuclear repulsion energy	418.276141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	2971	0.00
2	A_g	1562	1445	0.00
3	A_g	1389	1286	0.00
4	A_g	1115	1032	0.00
5	A_g	726	672	0.00
6	A_g	202	186	0.00
7	A_u	3293	3047	2.17
8	A_u	1186	1098	5.53
9	A_u	790	731	4.96
10	A_u	112	103	4.82
11	B_g	3271	3027	0.00
12	B_g	1362	1261	0.00
13	B_g	1013	937	0.00
14	B_u	3215	2975	11.27
15	B_u	1557	1441	8.96
16	B_u	1297	1200	69.83
17	B_u	644	596	65.17
18	B_u	193	178	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.575	0.000
C2	-0.490	-0.575	0.000
Br3	-0.490	2.261	0.000
Br4	0.490	-2.261	0.000
H5	1.112	0.573	0.886
H6	1.112	0.573	-0.886
H7	-1.112	-0.573	0.886
H8	-1.112	-0.573	-0.886

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5106	1.9493	2.8358	1.0830	1.0830	2.1610	2.1610
C2	1.5106		2.8358	1.9493	2.1610	2.1610	1.0830	1.0830
Br3	1.9493	2.8358		4.6261	2.4898	2.4898	3.0337	3.0337
Br4	2.8358	1.9493	4.6261		3.0337	3.0337	2.4898	2.4898
H5	1.0830	2.1610	2.4898	3.0337		1.7718	2.5028	3.0665
H6	1.0830	2.1610	2.4898	3.0337	1.7718		3.0665	2.5028
H7	2.1610	1.0830	3.0337	2.4898	2.5028	3.0665		1.7718
H8	2.1610	1.0830	3.0337	2.4898	3.0665	2.5028	1.7718

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

using model chemistry: CISD/6-311G*

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	109.441	C1	C2	H7	111.804
C1	C2	H8	111.804	C2	C1	Br3	109.441
C2	C1	H5	111.804	C2	C1	H6	111.804
Br3	C1	H5	106.886	Br3	C1	H6	106.886
Br4	C2	H7	106.886	Br4	C2	H8	106.886
H5	C1	H6	109.782	H7	C2	H8	109.782

	hartrees
Energy at 0K	-5223.302189
Energy at 298.15K
HF Energy	-5222.817920
Nuclear repulsion energy	451.267027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3011	0.28
2	A	3195	2956	20.79
3	A	1548	1432	0.53
4	A	1399	1294	27.32
5	A	1273	1178	2.42
6	A	1093	1011	0.10
7	A	964	892	8.39
8	A	593	549	9.02
9	A	241	223	1.08
10	A	85	79	0.28
11	B	3266	3022	3.07
12	B	3184	2947	3.30
13	B	1541	1426	12.73
14	B	1371	1269	70.69
15	B	1195	1106	4.22
16	B	901	833	19.50
17	B	632	585	15.15
18	B	376	348	5.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.689	1.168
C2	-0.311	-0.689	1.168
Br3	-0.311	1.809	-0.291
Br4	0.311	-1.809	-0.291
H5	0.035	1.205	2.083
H6	1.391	0.642	1.093
H7	-0.035	-1.205	2.083
H8	-1.391	-0.642	1.093

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5118	1.9417	2.8932	1.0860	1.0835	2.1321	2.1613
C2	1.5118		2.8932	1.9417	2.1321	2.1613	1.0860	1.0835
Br3	1.9417	2.8932		3.6717	2.4738	2.4848	3.8470	3.0148
Br4	2.8932	1.9417	3.6717		3.8470	3.0148	2.4738	2.4848
H5	1.0860	2.1321	2.4738	3.8470		1.7704	2.4118	2.5347
H6	1.0835	2.1613	2.4848	3.0148	1.7704		2.5347	3.0631
H7	2.1321	1.0860	3.8470	2.4738	2.4118	2.5347		1.7704
H8	2.1613	1.0835	3.0148	2.4848	2.5347	3.0631	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.222	C1	C2	H7	109.213
C1	C2	H8	111.707	C2	C1	Br3	113.222
C2	C1	H5	109.213	C2	C1	H6	111.707
Br3	C1	H5	106.110	Br3	C1	H6	107.004
Br4	C2	H7	106.110	Br4	C2	H8	107.004
H5	C1	H6	109.380	H7	C2	H8	109.380

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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