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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	-909.946431
Energy at 298.15K
HF Energy	-909.113153
Nuclear repulsion energy	280.012751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	2991	0.00
2	A_g	1505	1436	0.00
3	A_g	1316	1256	0.00
4	A_g	1093	1042	0.00
5	A_g	708	676	0.00
6	A_g	195	186	0.00
7	A_u	3215	3067	0.52
8	A_u	1124	1073	3.26
9	A_u	765	730	3.04
10	A_u	105	100	3.98
11	B_g	3193	3046	0.00
12	B_g	1308	1248	0.00
13	B_g	965	921	0.00
14	B_u	3142	2997	7.60
15	B_u	1502	1433	6.58
16	B_u	1232	1175	56.98
17	B_u	635	606	51.83
18	B_u	183	174	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.573	0.000
C2	-0.490	-0.573	0.000
Br3	-0.490	2.251	0.000
Br4	0.490	-2.251	0.000
H5	1.113	0.573	0.888
H6	1.113	0.573	-0.888
H7	-1.113	-0.573	0.888
H8	-1.113	-0.573	-0.888

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5084	1.9441	2.8242	1.0842	1.0842	2.1613	2.1613
C2	1.5084		2.8242	1.9441	2.1613	2.1613	1.0842	1.0842
Br3	1.9441	2.8242		4.6082	2.4853	2.4853	3.0249	3.0249
Br4	2.8242	1.9441	4.6082		3.0249	3.0249	2.4853	2.4853
H5	1.0842	2.1613	2.4853	3.0249		1.7757	2.5030	3.0689
H6	1.0842	2.1613	2.4853	3.0249	1.7757		3.0689	2.5030
H7	2.1613	1.0842	3.0249	2.4853	2.5030	3.0689		1.7757
H8	2.1613	1.0842	3.0249	2.4853	3.0689	2.5030	1.7757

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

using model chemistry: CCSD/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	109.127	C1	C2	H7	111.905
C1	C2	H8	111.905	C2	C1	Br3	109.127
C2	C1	H5	111.905	C2	C1	H6	111.905
Br3	C1	H5	106.850	Br3	C1	H6	106.850
Br4	C2	H7	106.850	Br4	C2	H8	106.850
H5	C1	H6	109.945	H7	C2	H8	109.945

	hartrees
Energy at 0K	-909.943373
Energy at 298.15K
HF Energy	-909.108940
Nuclear repulsion energy	297.175172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3031	0.20
2	A	3121	2977	16.66
3	A	1489	1420	0.22
4	A	1335	1274	19.81
5	A	1215	1160	1.55
6	A	1060	1011	0.44
7	A	930	887	5.93
8	A	586	559	6.20
9	A	231	221	0.89
10	A	82	78	0.21
11	B	3189	3042	1.53
12	B	3112	2969	2.38
13	B	1484	1416	9.90
14	B	1307	1247	59.29
15	B	1142	1090	2.22
16	B	868	828	13.65
17	B	622	593	10.76
18	B	362	346	4.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.688	1.176
C2	-0.311	-0.688	1.176
Br3	-0.311	1.785	-0.293
Br4	0.311	-1.785	-0.293
H5	0.032	1.215	2.085
H6	1.392	0.640	1.098
H7	-0.032	-1.215	2.085
H8	-1.392	-0.640	1.098

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5102	1.9358	2.8764	1.0871	1.0850	2.1370	2.1615
C2	1.5102		2.8764	1.9358	2.1370	2.1615	1.0871	1.0850
Br3	1.9358	2.8764		3.6247	2.4687	2.4793	3.8384	2.9978
Br4	2.8764	1.9358	3.6247		3.8384	2.9978	2.4687	2.4793
H5	1.0871	2.1370	2.4687	3.8384		1.7757	2.4314	2.5389
H6	1.0850	2.1615	2.4793	2.9978	1.7757		2.5389	3.0648
H7	2.1370	1.0871	3.8384	2.4687	2.4314	2.5389		1.7757
H8	2.1615	1.0850	2.9978	2.4793	2.5389	3.0648	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.587	C1	C2	H7	109.650
C1	C2	H8	111.743	C2	C1	Br3	112.587
C2	C1	H5	109.650	C2	C1	H6	111.743
Br3	C1	H5	106.070	Br3	C1	H6	106.919
Br4	C2	H7	106.070	Br4	C2	H8	106.919
H5	C1	H6	109.673	H7	C2	H8	109.673

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

using model chemistry: CCSD/cc-pVTZ-PP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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