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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	-5224.174674
Energy at 298.15K	-5224.184947
HF Energy	-5222.821914
Nuclear repulsion energy	418.953039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	2982	0.00
2	A_g	1521	1441	0.00
3	A_g	1350	1279	0.00
4	A_g	1099	1041	0.00
5	A_g	716	678	0.00
6	A_g	199	188	0.00
7	A_u	3239	3067	0.81
8	A_u	1160	1099	6.39
9	A_u	779	738	5.64
10	A_u	115	109	4.33
11	B_g	3218	3048	0.00
12	B_g	1331	1260	0.00
13	B_g	992	940	0.00
14	B_u	3156	2989	7.83
15	B_u	1519	1438	9.17
16	B_u	1263	1197	54.89
17	B_u	640	606	51.85
18	B_u	189	179	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.573	0.000
C2	-0.491	-0.573	0.000
Br3	-0.491	2.254	0.000
Br4	0.491	-2.254	0.000
H5	1.116	0.567	0.891
H6	1.116	0.567	-0.891
H7	-1.116	-0.567	0.891
H8	-1.116	-0.567	-0.891

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5097	1.9473	2.8272	1.0881	1.0881	2.1629	2.1629
C2	1.5097		2.8272	1.9473	2.1629	2.1629	1.0881	1.0881
Br3	1.9473	2.8272		4.6142	2.4950	2.4950	3.0238	3.0238
Br4	2.8272	1.9473	4.6142		3.0238	3.0238	2.4950	2.4950
H5	1.0881	2.1629	2.4950	3.0238		1.7813	2.5044	3.0733
H6	1.0881	2.1629	2.4950	3.0238	1.7813		3.0733	2.5044
H7	2.1629	1.0881	3.0238	2.4950	2.5044	3.0733		1.7813
H8	2.1629	1.0881	3.0238	2.4950	3.0733	2.5044	1.7813

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

using model chemistry: MP2=FULL/6-311G*

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	109.079	C1	C2	H7	111.700
C1	C2	H8	111.700	C2	C1	Br3	109.079
C2	C1	H5	111.700	C2	C1	H6	111.700
Br3	C1	H5	107.139	Br3	C1	H6	107.139
Br4	C2	H7	107.139	Br4	C2	H8	107.139
H5	C1	H6	109.872	H7	C2	H8	109.872

	hartrees
Energy at 0K	-5224.171180
Energy at 298.15K
HF Energy	-5222.817508
Nuclear repulsion energy	453.538529

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	3200	3031	0.12	97.82	0.75	0.85
2	A	3132	2966	16.17	196.96	0.02	0.04
3	A	1506	1426	0.85	4.75	0.61	0.76
4	A	1362	1290	23.02	3.48	0.70	0.82
5	A	1238	1172	2.57	13.81	0.75	0.85
6	A	1074	1017	0.08	2.73	0.72	0.84
7	A	948	898	7.82	7.46	0.45	0.62
8	A	590	559	6.45	15.67	0.08	0.15
9	A	241	228	0.98	1.49	0.53	0.69
10	A	87	82	0.20	1.31	0.73	0.84
11	B	3211	3041	1.46	29.02	0.75	0.86
12	B	3125	2960	2.80	45.72	0.75	0.86
13	B	1501	1421	14.58	13.87	0.75	0.86
14	B	1338	1267	55.71	1.17	0.75	0.86
15	B	1167	1105	4.38	5.76	0.75	0.86
16	B	881	834	19.52	1.58	0.75	0.86
17	B	628	594	10.51	9.87	0.75	0.86
18	B	371	352	5.16	2.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.690	1.180
C2	-0.309	-0.690	1.180
Br3	-0.309	1.789	-0.294
Br4	0.309	-1.789	-0.294
H5	0.024	1.212	2.094
H6	1.395	0.641	1.111
H7	-0.024	-1.212	2.094
H8	-1.395	-0.641	1.111

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5112	1.9394	2.8834	1.0913	1.0888	2.1363	2.1629
C2	1.5112		2.8834	1.9394	2.1363	2.1629	1.0913	1.0888
Br3	1.9394	2.8834		3.6311	2.4790	2.4883	3.8459	3.0098
Br4	2.8834	1.9394	3.6311		3.8459	3.0098	2.4790	2.4883
H5	1.0913	2.1363	2.4790	3.8459		1.7809	2.4248	2.5326
H6	1.0888	2.1629	2.4883	3.0098	1.7809		2.5326	3.0700
H7	2.1363	1.0913	3.8459	2.4790	2.4248	2.5326		1.7809
H8	2.1629	1.0888	3.0098	2.4883	2.5326	3.0700	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.776	C1	C2	H7	109.282
C1	C2	H8	111.549	C2	C1	Br3	112.776
C2	C1	H5	109.282	C2	C1	H6	111.549
Br3	C1	H5	106.374	Br3	C1	H6	107.144
Br4	C2	H7	106.374	Br4	C2	H8	107.144
H5	C1	H6	109.546	H7	C2	H8	109.546

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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