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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	-5223.854285
Energy at 298.15K
HF Energy	-5223.022804
Nuclear repulsion energy	419.477948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	2987	0.00
2	A_g	1508	1425	0.00
3	A_g	1322	1249	0.00
4	A_g	1094	1033	0.00
5	A_g	714	675	0.00
6	A_g	197	186	0.00
7	A_u	3241	3062	0.26
8	A_u	1133	1070	3.21
9	A_u	765	723	3.30
10	A_u	106	100	4.30
11	B_g	3219	3041	0.00
12	B_g	1313	1241	0.00
13	B_g	968	915	0.00
14	B_u	3168	2993	6.06
15	B_u	1506	1422	7.06
16	B_u	1238	1170	54.62
17	B_u	643	607	50.19
18	B_u	183	173	5.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.574	0.000
C2	-0.490	-0.574	0.000
Br3	-0.490	2.253	0.000
Br4	0.490	-2.253	0.000
H5	1.112	0.572	0.886
H6	1.112	0.572	-0.886
H7	-1.112	-0.572	0.886
H8	-1.112	-0.572	-0.886

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5093	1.9439	2.8264	1.0824	1.0824	2.1598	2.1598
C2	1.5093		2.8264	1.9439	2.1598	2.1598	1.0824	1.0824
Br3	1.9439	2.8264		4.6105	2.4848	2.4848	3.0251	3.0251
Br4	2.8264	1.9439	4.6105		3.0251	3.0251	2.4848	2.4848
H5	1.0824	2.1598	2.4848	3.0251		1.7723	2.5006	3.0650
H6	1.0824	2.1598	2.4848	3.0251	1.7723		3.0650	2.5006
H7	2.1598	1.0824	3.0251	2.4848	2.5006	3.0650		1.7723
H8	2.1598	1.0824	3.0251	2.4848	3.0650	2.5006	1.7723

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

using model chemistry: MP3/cc-pVTZ

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	109.220	C1	C2	H7	111.829
C1	C2	H8	111.829	C2	C1	Br3	109.220
C2	C1	H5	111.829	C2	C1	H6	111.829
Br3	C1	H5	106.906	Br3	C1	H6	106.906
Br4	C2	H7	106.906	Br4	C2	H8	106.906
H5	C1	H6	109.906	H7	C2	H8	109.906

	hartrees
Energy at 0K	-5223.851026
Energy at 298.15K
HF Energy	-5223.018618
Nuclear repulsion energy	453.869138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3027	0.15
2	A	3148	2974	13.87
3	A	1492	1410	0.35
4	A	1340	1266	18.50
5	A	1221	1153	1.40
6	A	1063	1005	0.40
7	A	932	880	6.09
8	A	590	558	5.86
9	A	231	218	0.98
10	A	82	77	0.24
11	B	3216	3038	0.98
12	B	3139	2966	2.07
13	B	1487	1405	10.33
14	B	1312	1240	58.39
15	B	1150	1086	2.16
16	B	871	822	13.99
17	B	626	592	10.38
18	B	364	344	4.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.688	1.173
C2	-0.311	-0.688	1.173
Br3	-0.311	1.791	-0.292
Br4	0.311	-1.791	-0.292
H5	0.034	1.212	2.082
H6	1.390	0.640	1.095
H7	-0.034	-1.212	2.082
H8	-1.390	-0.640	1.095

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5109	1.9363	2.8799	1.0851	1.0831	2.1347	2.1600
C2	1.5109		2.8799	1.9363	2.1347	2.1600	1.0851	1.0831
Br3	1.9363	2.8799		3.6355	2.4680	2.4785	3.8381	2.9996
Br4	2.8799	1.9363	3.6355		3.8381	2.9996	2.4680	2.4785
H5	1.0851	2.1347	2.4680	3.8381		1.7726	2.4249	2.5363
H6	1.0831	2.1600	2.4785	2.9996	1.7726		2.5363	3.0610
H7	2.1347	1.0851	3.8381	2.4680	2.4249	2.5363		1.7726
H8	2.1600	1.0831	2.9996	2.4785	2.5363	3.0610	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.738	C1	C2	H7	109.538
C1	C2	H8	111.689	C2	C1	Br3	112.738
C2	C1	H5	109.538	C2	C1	H6	111.689
Br3	C1	H5	106.087	Br3	C1	H6	106.921
Br4	C2	H7	106.087	Br4	C2	H8	106.921
H5	C1	H6	109.674	H7	C2	H8	109.674

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

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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