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	hartrees
Energy at 0K	-5223.859357
Energy at 298.15K
HF Energy	-5222.931498
Nuclear repulsion energy	419.853624

	hartrees
Energy at 0K	-5223.856409
Energy at 298.15K
HF Energy	-5222.927349
Nuclear repulsion energy	453.824644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3182	0.20
2	A	3125	3125	15.77
3	A	1489	1489	0.28
4	A	1341	1341	18.69
5	A	1219	1219	1.29
6	A	1061	1061	0.39
7	A	931	931	5.89
8	A	589	589	6.21
9	A	231	231	0.94
10	A	82	82	0.23
11	B	3194	3194	1.29
12	B	3116	3116	2.24
13	B	1485	1485	9.75
14	B	1310	1310	58.90
15	B	1148	1148	2.09
16	B	868	868	14.21
17	B	624	624	10.63
18	B	364	364	4.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.688	1.174
C2	-0.311	-0.688	1.174
Br3	-0.311	1.791	-0.292
Br4	0.311	-1.791	-0.292
H5	0.033	1.213	2.084
H6	1.392	0.640	1.096
H7	-0.033	-1.213	2.084
H8	-1.392	-0.640	1.096

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5109	1.9368	2.8800	1.0867	1.0845	2.1361	2.1612
C2	1.5109		2.8800	1.9368	2.1361	2.1612	1.0867	1.0845
Br3	1.9368	2.8800		3.6348	2.4692	2.4797	3.8400	3.0003
Br4	2.8800	1.9368	3.6348		3.8400	3.0003	2.4692	2.4797
H5	1.0867	2.1361	2.4692	3.8400		1.7751	2.4274	2.5381
H6	1.0845	2.1612	2.4797	3.0003	1.7751		2.5381	3.0638
H7	2.1361	1.0867	3.8400	2.4692	2.4274	2.5381		1.7751
H8	2.1612	1.0845	3.0003	2.4797	2.5381	3.0638	1.7751

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

using model chemistry: CCSD/Def2TZVPP

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	112.724	C1	C2	H7	109.560
C1	C2	H8	111.702	C2	C1	Br3	112.724
C2	C1	H5	109.560	C2	C1	H6	111.702
Br3	C1	H5	106.071	Br3	C1	H6	106.905
Br4	C2	H7	106.071	Br4	C2	H8	106.905
H5	C1	H6	109.683	H7	C2	H8	109.683

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

using model chemistry: CCSD/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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