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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	-5166.609527
Energy at 298.15K	-5166.619717
HF Energy	-5166.480305
Nuclear repulsion energy	413.710354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3393	2958	0.00
2	A_g	1688	1472	0.00
3	A_g	1491	1300	0.00
4	A_g	1131	986	0.00
5	A_g	842	734	0.00
6	A_g	212	185	0.00
7	A_u	3517	3067	1.96
8	A_u	1264	1102	0.59
9	A_u	806	703	1.20
10	A_u	95	83	3.20
11	B_g	3507	3058	0.00
12	B_g	1439	1254	0.00
13	B_g	1055	920	0.00
14	B_u	3397	2962	2.66
15	B_u	1699	1481	1.43
16	B_u	1375	1199	52.96
17	B_u	779	679	21.59
18	B_u	192	167	4.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.486	0.615	0.000
C2	-0.486	-0.615	0.000
Br3	-0.486	2.291	0.000
Br4	0.486	-2.291	0.000
H5	1.137	0.581	0.896
H6	1.137	0.581	-0.896
H7	-1.137	-0.581	0.896
H8	-1.137	-0.581	-0.896

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5673	1.9377	2.9061	1.1083	1.1083	2.2062	2.2062
C2	1.5673		2.9061	1.9377	2.2062	2.2062	1.1083	1.1083
Br3	1.9377	2.9061		4.6844	2.5223	2.5223	3.0786	3.0786
Br4	2.9061	1.9377	4.6844		3.0786	3.0786	2.5223	2.5223
H5	1.1083	2.2062	2.5223	3.0786		1.7925	2.5539	3.1202
H6	1.1083	2.2062	2.5223	3.0786	1.7925		3.1202	2.5539
H7	2.2062	1.1083	3.0786	2.5223	2.5539	3.1202		1.7925
H8	2.2062	1.1083	3.0786	2.5223	3.1202	2.5539	1.7925

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

using model chemistry: MP2/STO-3G

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	111.580	C1	C2	H7	109.903
C1	C2	H8	109.903	C2	C1	Br3	111.580
C2	C1	H5	109.903	C2	C1	H6	109.903
Br3	C1	H5	108.722	Br3	C1	H6	108.722
Br4	C2	H7	108.722	Br4	C2	H8	108.722
H5	C1	H6	107.924	H7	C2	H8	107.924

	hartrees
Energy at 0K	-5166.607977
Energy at 298.15K
HF Energy	-5166.478318
Nuclear repulsion energy	449.437604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3501	3053	0.24	49.14	0.74	0.85
2	A	3388	2954	1.57	69.75	0.06	0.11
3	A	1688	1472	1.76	7.58	0.74	0.85
4	A	1486	1295	14.64	6.52	0.56	0.72
5	A	1339	1168	0.01	16.68	0.74	0.85
6	A	1129	985	0.89	4.52	0.75	0.86
7	A	1029	898	2.44	5.62	0.57	0.72
8	A	685	597	3.69	13.33	0.12	0.21
9	A	221	193	0.52	1.02	0.50	0.66
10	A	76	66	0.35	1.07	0.74	0.85
11	B	3507	3058	1.27	18.28	0.75	0.86
12	B	3386	2952	1.29	15.65	0.75	0.86
13	B	1680	1464	1.12	21.44	0.75	0.86
14	B	1466	1278	61.40	0.89	0.75	0.86
15	B	1273	1110	0.91	6.75	0.75	0.86
16	B	947	826	3.87	1.39	0.75	0.86
17	B	734	640	3.87	9.89	0.75	0.86
18	B	387	338	3.53	2.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.727	1.197
C2	-0.294	-0.727	1.197
Br3	-0.294	1.803	-0.300
Br4	0.294	-1.803	-0.300
H5	-0.020	1.229	2.135
H6	1.402	0.684	1.190
H7	0.020	-1.229	2.135
H8	-1.402	-0.684	1.190

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5692	1.9356	2.9403	1.1092	1.1085	2.1868	2.2066
C2	1.5692		2.9403	1.9356	2.1868	2.2066	1.1092	1.1085
Br3	1.9356	2.9403		3.6539	2.5172	2.5200	3.9018	3.1035
Br4	2.9403	1.9356	3.6539		3.9018	3.1035	2.5172	2.5200
H5	1.1092	2.1868	2.5172	3.9018		1.7925	2.4585	2.5423
H6	1.1085	2.2066	2.5200	3.1035	1.7925		2.5423	3.1198
H7	2.1868	1.1092	3.9018	2.5172	2.4585	2.5423		1.7925
H8	2.2066	1.1085	3.1035	2.5200	2.5423	3.1198	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.644	C1	C2	H7	108.241
C1	C2	H8	109.797	C2	C1	Br3	113.644
C2	C1	H5	108.241	C2	C1	H6	109.797
Br3	C1	H5	108.455	Br3	C1	H6	108.688
Br4	C2	H7	108.455	Br4	C2	H8	108.688
H5	C1	H6	107.855	H7	C2	H8	107.855

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

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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