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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	-5223.683932
Energy at 298.15K
HF Energy	-5222.919068
Nuclear repulsion energy	416.922477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	2977	0.00
2	A_g	1523	1425	0.00
3	A_g	1356	1268	0.00
4	A_g	1098	1027	0.00
5	A_g	705	660	0.00
6	A_g	195	182	0.00
7	A_u	3267	3055	0.90
8	A_u	1141	1067	3.95
9	A_u	781	730	2.25
10	A_u	109	102	4.39
11	B_g	3245	3035	0.00
12	B_g	1323	1238	0.00
13	B_g	978	915	0.00
14	B_u	3188	2982	7.66
15	B_u	1516	1418	4.78
16	B_u	1262	1181	76.67
17	B_u	626	585	54.09
18	B_u	186	174	6.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.572	0.000
C2	-0.491	-0.572	0.000
Br3	-0.491	2.268	0.000
Br4	0.491	-2.268	0.000
H5	1.111	0.572	0.888
H6	1.111	0.572	-0.888
H7	-1.111	-0.572	0.888
H8	-1.111	-0.572	-0.888

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5083	1.9603	2.8404	1.0831	1.0831	2.1596	2.1596
C2	1.5083		2.8404	1.9603	2.1596	2.1596	1.0831	1.0831
Br3	1.9603	2.8404		4.6418	2.4970	2.4970	3.0394	3.0394
Br4	2.8404	1.9603	4.6418		3.0394	3.0394	2.4970	2.4970
H5	1.0831	2.1596	2.4970	3.0394		1.7769	2.4983	3.0658
H6	1.0831	2.1596	2.4970	3.0394	1.7769		3.0658	2.4983
H7	2.1596	1.0831	3.0394	2.4970	2.4983	3.0658		1.7769
H8	2.1596	1.0831	3.0394	2.4970	3.0658	2.4983	1.7769

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

using model chemistry: MP3/TZVP

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	109.258	C1	C2	H7	111.850
C1	C2	H8	111.850	C2	C1	Br3	109.258
C2	C1	H5	111.850	C2	C1	H6	111.850
Br3	C1	H5	106.689	Br3	C1	H6	106.689
Br4	C2	H7	106.689	Br4	C2	H8	106.689
H5	C1	H6	110.235	H7	C2	H8	110.235

	hartrees
Energy at 0K	-5223.680400
Energy at 298.15K
HF Energy	-5222.914701
Nuclear repulsion energy	450.441275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3019	0.28
2	A	3166	2961	16.64
3	A	1504	1407	0.32
4	A	1364	1276	25.56
5	A	1230	1151	1.98
6	A	1069	1000	0.17
7	A	939	879	5.19
8	A	578	540	7.71
9	A	236	221	0.90
10	A	84	78	0.25
11	B	3240	3030	1.89
12	B	3157	2953	2.45
13	B	1495	1399	7.92
14	B	1337	1250	78.44
15	B	1154	1080	3.24
16	B	873	817	13.90
17	B	615	575	11.18
18	B	366	342	5.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.688	1.178
C2	-0.311	-0.688	1.178
Br3	-0.311	1.809	-0.293
Br4	0.311	-1.809	-0.293
H5	0.029	1.208	2.089
H6	1.391	0.640	1.099
H7	-0.029	-1.208	2.089
H8	-1.391	-0.640	1.099

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5102	1.9516	2.8984	1.0861	1.0838	2.1307	2.1602
C2	1.5102		2.8984	1.9516	2.1307	2.1602	1.0861	1.0838
Br3	1.9516	2.8984		3.6720	2.4802	2.4908	3.8545	3.0170
Br4	2.8984	1.9516	3.6720		3.8545	3.0170	2.4802	2.4908
H5	1.0861	2.1307	2.4802	3.8545		1.7769	2.4164	2.5318
H6	1.0838	2.1602	2.4908	3.0170	1.7769		2.5318	3.0621
H7	2.1307	1.0861	3.8545	2.4802	2.4164	2.5318		1.7769
H8	2.1602	1.0838	3.0170	2.4908	2.5318	3.0621	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.086	C1	C2	H7	109.211
C1	C2	H8	111.715	C2	C1	Br3	113.086
C2	C1	H5	109.211	C2	C1	H6	111.715
Br3	C1	H5	105.923	Br3	C1	H6	106.774
Br4	C2	H7	105.923	Br4	C2	H8	106.774
H5	C1	H6	109.942	H7	C2	H8	109.942

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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