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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	-5223.420212
Energy at 298.15K
HF Energy	-5222.827799
Nuclear repulsion energy	416.666623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3135	0.00
2	A_g	1510	1510	0.00
3	A_g	1345	1345	0.00
4	A_g	1090	1090	0.00
5	A_g	707	707	0.00
6	A_g	196	196	0.00
7	A_u	3215	3215	2.73
8	A_u	1144	1144	5.06
9	A_u	774	774	3.47
10	A_u	111	111	3.89
11	B_g	3195	3195	0.00
12	B_g	1318	1318	0.00
13	B_g	980	980	0.00
14	B_u	3141	3141	10.71
15	B_u	1504	1504	4.84
16	B_u	1254	1254	70.20
17	B_u	627	627	50.95
18	B_u	188	188	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.578	0.000
C2	-0.492	-0.578	0.000
Br3	-0.492	2.269	0.000
Br4	0.492	-2.269	0.000
H5	1.117	0.571	0.892
H6	1.117	0.571	-0.892
H7	-1.117	-0.571	0.892
H8	-1.117	-0.571	-0.892

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5172	1.9563	2.8468	1.0895	1.0895	2.1689	2.1689
C2	1.5172		2.8468	1.9563	2.1689	2.1689	1.0895	1.0895
Br3	1.9563	2.8468		4.6433	2.5032	2.5032	3.0421	3.0421
Br4	2.8468	1.9563	4.6433		3.0421	3.0421	2.5032	2.5032
H5	1.0895	2.1689	2.5032	3.0421		1.7842	2.5093	3.0790
H6	1.0895	2.1689	2.5032	3.0421	1.7842		3.0790	2.5093
H7	2.1689	1.0895	3.0421	2.5032	2.5093	3.0790		1.7842
H8	2.1689	1.0895	3.0421	2.5032	3.0790	2.5093	1.7842

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

using model chemistry: CCSD/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	109.436	C1	C2	H7	111.559
C1	C2	H8	111.559	C2	C1	Br3	109.436
C2	C1	H5	111.559	C2	C1	H6	111.559
Br3	C1	H5	107.077	Br3	C1	H6	107.077
Br4	C2	H7	107.077	Br4	C2	H8	107.077
H5	C1	H6	109.930	H7	C2	H8	109.930

	hartrees
Energy at 0K	-5223.416749
Energy at 298.15K
HF Energy	-5222.823593
Nuclear repulsion energy	450.496754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3178	0.57
2	A	3120	3120	20.27
3	A	1495	1495	0.15
4	A	1355	1355	25.58
5	A	1227	1227	2.58
6	A	1065	1065	0.09
7	A	940	940	5.97
8	A	579	579	6.96
9	A	236	236	0.82
10	A	85	85	0.20
11	B	3189	3189	3.71
12	B	3111	3111	3.16
13	B	1486	1486	7.97
14	B	1328	1328	69.35
15	B	1154	1154	3.86
16	B	873	873	14.33
17	B	616	616	11.32
18	B	366	366	4.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.693	1.179
C2	-0.311	-0.693	1.179
Br3	-0.311	1.807	-0.294
Br4	0.311	-1.807	-0.294
H5	0.027	1.213	2.097
H6	1.397	0.644	1.107
H7	-0.027	-1.213	2.097
H8	-1.397	-0.644	1.107

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5188	1.9483	2.9014	1.0926	1.0903	2.1424	2.1702
C2	1.5188		2.9014	1.9483	2.1424	2.1702	1.0926	1.0903
Br3	1.9483	2.9014		3.6670	2.4865	2.4966	3.8622	3.0247
Br4	2.9014	1.9483	3.6670		3.8622	3.0247	2.4865	2.4966
H5	1.0926	2.1424	2.4865	3.8622		1.7840	2.4266	2.5410
H6	1.0903	2.1702	2.4966	3.0247	1.7840		2.5410	3.0772
H7	2.1424	1.0926	3.8622	2.4865	2.4266	2.5410		1.7840
H8	2.1702	1.0903	3.0247	2.4966	2.5410	3.0772	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.033	C1	C2	H7	109.152
C1	C2	H8	111.504	C2	C1	Br3	113.033
C2	C1	H5	109.152	C2	C1	H6	111.504
Br3	C1	H5	106.269	Br3	C1	H6	107.086
Br4	C2	H7	106.269	Br4	C2	H8	107.086
H5	C1	H6	109.626	H7	C2	H8	109.626

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

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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