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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	-5166.610486
Energy at 298.15K	-5166.620677
HF Energy	-5166.480332
Nuclear repulsion energy	413.748774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3394	3017	0.00
2	A_g	1688	1501	0.00
3	A_g	1491	1325	0.00
4	A_g	1132	1006	0.00
5	A_g	842	749	0.00
6	A_g	212	188	0.00
7	A_u	3518	3127	1.96
8	A_u	1264	1124	0.59
9	A_u	806	717	1.20
10	A_u	95	84	3.20
11	B_g	3508	3118	0.00
12	B_g	1439	1279	0.00
13	B_g	1055	938	0.00
14	B_u	3398	3020	2.66
15	B_u	1699	1511	1.44
16	B_u	1375	1222	52.87
17	B_u	779	693	21.57
18	B_u	192	170	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		1.5669	1.9376	2.9058	1.1083	1.1083	2.2059	2.2059
C2	1.5669		2.9058	1.9376	2.2059	2.2059	1.1083	1.1083
Br3	1.9376	2.9058		4.6840	2.5221	2.5221	3.0782	3.0782
Br4	2.9058	1.9376	4.6840		3.0782	3.0782	2.5221	2.5221
H5	1.1083	2.2059	2.5221	3.0782		1.7922	2.5536	3.1198
H6	1.1083	2.2059	2.5221	3.0782	1.7922		3.1198	2.5536
H7	2.2059	1.1083	3.0782	2.5221	2.5536	3.1198		1.7922
H8	2.2059	1.1083	3.0782	2.5221	3.1198	2.5536	1.7922

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

using model chemistry: MP2=FULL/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	111.588	C1	C2	H7	109.903
C1	C2	H8	109.903	C2	C1	Br3	111.588
C2	C1	H5	109.903	C2	C1	H6	109.903
Br3	C1	H5	108.723	Br3	C1	H6	108.723
Br4	C2	H7	108.723	Br4	C2	H8	108.723
H5	C1	H6	107.914	H7	C2	H8	107.914

	hartrees
Energy at 0K	-5166.608938
Energy at 298.15K
HF Energy	-5166.478345
Nuclear repulsion energy	449.474576

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	3502	3113	0.24	49.12	0.74	0.85
2	A	3389	3012	1.56	69.73	0.06	0.11
3	A	1689	1501	1.75	7.57	0.74	0.85
4	A	1486	1321	14.64	6.52	0.56	0.72
5	A	1340	1191	0.01	16.69	0.74	0.85
6	A	1130	1004	0.89	4.51	0.75	0.86
7	A	1030	915	2.43	5.62	0.57	0.72
8	A	685	609	3.68	13.32	0.12	0.21
9	A	221	197	0.52	1.02	0.50	0.66
10	A	76	67	0.35	1.07	0.74	0.85
11	B	3507	3118	1.27	18.28	0.75	0.86
12	B	3387	3011	1.29	15.64	0.75	0.86
13	B	1680	1493	1.13	21.44	0.75	0.86
14	B	1466	1303	61.34	0.89	0.75	0.86
15	B	1274	1132	0.91	6.75	0.75	0.86
16	B	947	842	3.88	1.39	0.75	0.86
17	B	734	653	3.87	9.88	0.75	0.86
18	B	388	345	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		1.5688	1.9355	2.9400	1.1091	1.1084	2.1865	2.2063
C2	1.5688		2.9400	1.9355	2.1865	2.2063	1.1091	1.1084
Br3	1.9355	2.9400		3.6536	2.5170	2.5198	3.9014	3.1034
Br4	2.9400	1.9355	3.6536		3.9014	3.1034	2.5170	2.5198
H5	1.1091	2.1865	2.5170	3.9014		1.7922	2.4580	2.5419
H6	1.1084	2.2063	2.5198	3.1034	1.7922		2.5419	3.1194
H7	2.1865	1.1091	3.9014	2.5170	2.4580	2.5419		1.7922
H8	2.2063	1.1084	3.1034	2.5198	2.5419	3.1194	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.651	C1	C2	H7	108.240
C1	C2	H8	109.796	C2	C1	Br3	113.651
C2	C1	H5	108.240	C2	C1	H6	109.796
Br3	C1	H5	108.457	Br3	C1	H6	108.689
Br4	C2	H7	108.457	Br4	C2	H8	108.689
H5	C1	H6	107.845	H7	C2	H8	107.845

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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