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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	-5223.561790
Energy at 298.15K
HF Energy	-5222.845703
Nuclear repulsion energy	418.731152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3153	3153	0.00
2	A_g	1519	1519	0.00
3	A_g	1325	1325	0.00
4	A_g	1090	1090	0.00
5	A_g	714	714	0.00
6	A_g	197	197	0.00
7	A_u	3235	3235	0.00
8	A_u	1137	1137	2.57
9	A_u	766	766	2.90
10	A_u	105	105	4.25
11	B_g	3213	3213	0.00
12	B_g	1314	1314	0.00
13	B_g	974	974	0.00
14	B_u	3158	3158	4.99
15	B_u	1515	1515	7.60
16	B_u	1244	1244	51.25
17	B_u	640	640	51.71
18	B_u	186	186	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.574	0.000
C2	-0.491	-0.574	0.000
Br3	-0.491	2.256	0.000
Br4	0.491	-2.256	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		1.5110	1.9485	2.8302	1.0838	1.0838	2.1628	2.1628
C2	1.5110		2.8302	1.9485	2.1628	2.1628	1.0838	1.0838
Br3	1.9485	2.8302		4.6185	2.4889	2.4889	3.0300	3.0300
Br4	2.8302	1.9485	4.6185		3.0300	3.0300	2.4889	2.4889
H5	1.0838	2.1628	2.4889	3.0300		1.7758	2.5036	3.0694
H6	1.0838	2.1628	2.4889	3.0300	1.7758		3.0694	2.5036
H7	2.1628	1.0838	3.0300	2.4889	2.5036	3.0694		1.7758
H8	2.1628	1.0838	3.0300	2.4889	3.0694	2.5036	1.7758

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

using model chemistry: MP3/6-311+G(3df,2p)

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	109.138	C1	C2	H7	111.868
C1	C2	H8	111.868	C2	C1	Br3	109.138
C2	C1	H5	111.868	C2	C1	H6	111.868
Br3	C1	H5	106.841	Br3	C1	H6	106.841
Br4	C2	H7	106.841	Br4	C2	H8	106.841
H5	C1	H6	110.026	H7	C2	H8	110.026

	hartrees
Energy at 0K	-5223.558550
Energy at 298.15K
HF Energy	-5222.841616
Nuclear repulsion energy	452.742545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3197	0.06
2	A	3139	3139	12.30
3	A	1501	1501	0.48
4	A	1341	1341	16.70
5	A	1225	1225	0.77
6	A	1063	1063	0.49
7	A	934	934	5.95
8	A	588	588	5.54
9	A	233	233	1.08
10	A	82	82	0.24
11	B	3209	3209	0.44
12	B	3129	3129	1.93
13	B	1497	1497	11.52
14	B	1313	1313	57.94
15	B	1153	1153	1.51
16	B	873	873	14.21
17	B	625	625	10.65
18	B	365	365	4.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.689	1.174
C2	-0.312	-0.689	1.174
Br3	-0.312	1.797	-0.292
Br4	0.312	-1.797	-0.292
H5	0.035	1.212	2.085
H6	1.393	0.640	1.095
H7	-0.035	-1.212	2.085
H8	-1.393	-0.640	1.095

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5125	1.9410	2.8856	1.0865	1.0844	2.1363	2.1631
C2	1.5125		2.8856	1.9410	2.1363	2.1631	1.0865	1.0844
Br3	1.9410	2.8856		3.6470	2.4726	2.4834	3.8444	3.0045
Br4	2.8856	1.9410	3.6470		3.8444	3.0045	2.4726	2.4834
H5	1.0865	2.1363	2.4726	3.8444		1.7752	2.4251	2.5397
H6	1.0844	2.1631	2.4834	3.0045	1.7752		2.5397	3.0655
H7	2.1363	1.0865	3.8444	2.4726	2.4251	2.5397		1.7752
H8	2.1631	1.0844	3.0045	2.4834	2.5397	3.0655	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.761	C1	C2	H7	109.468
C1	C2	H8	111.751	C2	C1	Br3	112.761
C2	C1	H5	109.468	C2	C1	H6	111.751
Br3	C1	H5	106.043	Br3	C1	H6	106.906
Br4	C2	H7	106.043	Br4	C2	H8	106.906
H5	C1	H6	109.716	H7	C2	H8	109.716

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

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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