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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	-909.981210
Energy at 298.15K
HF Energy	-909.113050
Nuclear repulsion energy	279.435325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3111	3111
2	A_g	1488	1488
3	A_g	1291	1291
4	A_g	1079	1079
5	A_g	691	691
6	A_g	192	192
7	A_u	3192	3192
8	A_u	1106	1106
9	A_u	755	755
10	A_u	100	100
11	B_g	3170	3170
12	B_g	1291	1291
13	B_g	951	951
14	B_u	3118	3118
15	B_u	1485	1485
16	B_u	1211	1211
17	B_u	621	621
18	B_u	177	177

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.572	0.000
C2	-0.493	-0.572	0.000
Br3	-0.493	2.255	0.000
Br4	0.493	-2.255	0.000
H5	1.116	0.572	0.891
H6	1.116	0.572	-0.891
H7	-1.116	-0.572	0.891
H8	-1.116	-0.572	-0.891

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5106	1.9507	2.8263	1.0863	1.0863	2.1658	2.1658
C2	1.5106		2.8263	1.9507	2.1658	2.1658	1.0863	1.0863
Br3	1.9507	2.8263		4.6158	2.4925	2.4925	3.0283	3.0283
Br4	2.8263	1.9507	4.6158		3.0283	3.0283	2.4925	2.4925
H5	1.0863	2.1658	2.4925	3.0283		1.7810	2.5075	3.0757
H6	1.0863	2.1658	2.4925	3.0283	1.7810		3.0757	2.5075
H7	2.1658	1.0863	3.0283	2.4925	2.5075	3.0757		1.7810
H8	2.1658	1.0863	3.0283	2.4925	3.0757	2.5075	1.7810

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

using model chemistry: QCISD(T)/cc-pVTZ-PP

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	108.818	C1	C2	H7	111.988
C1	C2	H8	111.988	C2	C1	Br3	108.818
C2	C1	H5	111.988	C2	C1	H6	111.988
Br3	C1	H5	106.826	Br3	C1	H6	106.826
Br4	C2	H7	106.826	Br4	C2	H8	106.826
H5	C1	H6	110.119	H7	C2	H8	110.119

	hartrees
Energy at 0K	-909.978187
Energy at 298.15K
HF Energy	-909.108813
Nuclear repulsion energy	296.819828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3153	3153
2	A	3095	3095
3	A	1470	1470
4	A	1314	1314
5	A	1194	1194
6	A	1044	1044
7	A	915	915
8	A	575	575
9	A	229	229
10	A	81	81
11	B	3166	3166
12	B	3087	3087
13	B	1466	1466
14	B	1284	1284
15	B	1124	1124
16	B	854	854
17	B	608	608
18	B	357	357

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.689	1.183
C2	-0.312	-0.689	1.183
Br3	-0.312	1.783	-0.294
Br4	0.312	-1.783	-0.294
H5	0.032	1.220	2.091
H6	1.395	0.640	1.103
H7	-0.032	-1.220	2.091
H8	-1.395	-0.640	1.103

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5123	1.9419	2.8797	1.0892	1.0870	2.1420	2.1650
C2	1.5123		2.8797	1.9419	2.1420	2.1650	1.0892	1.0870
Br3	1.9419	2.8797		3.6212	2.4752	2.4849	3.8460	2.9992
Br4	2.8797	1.9419	3.6212		3.8460	2.9992	2.4752	2.4849
H5	1.0892	2.1420	2.4752	3.8460		1.7813	2.4414	2.5448
H6	1.0870	2.1650	2.4849	2.9992	1.7813		2.5448	3.0700
H7	2.1420	1.0892	3.8460	2.4752	2.4414	2.5448		1.7813
H8	2.1650	1.0870	2.9992	2.4849	2.5448	3.0700	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.366	C1	C2	H7	109.772
C1	C2	H8	111.755	C2	C1	Br3	112.366
C2	C1	H5	109.772	C2	C1	H6	111.755
Br3	C1	H5	106.051	Br3	C1	H6	106.833
Br4	C2	H7	106.051	Br4	C2	H8	106.833
H5	C1	H6	109.868	H7	C2	H8	109.868

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

using model chemistry: QCISD(T)/cc-pVTZ-PP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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