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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	-5223.426007
Energy at 298.15K	-5223.436241
HF Energy	-5222.843413
Nuclear repulsion energy	416.019595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3004	0.00
2	A_g	1493	1428	0.00
3	A_g	1316	1259	0.00
4	A_g	1093	1045	0.00
5	A_g	713	682	0.00
6	A_g	196	188	0.00
7	A_u	3223	3084	2.04
8	A_u	1120	1072	3.70
9	A_u	760	727	3.29
10	A_u	108	104	3.85
11	B_g	3203	3065	0.00
12	B_g	1296	1240	0.00
13	B_g	961	920	0.00
14	B_u	3143	3007	10.03
15	B_u	1486	1421	5.28
16	B_u	1225	1172	57.33
17	B_u	636	609	45.82
18	B_u	186	178	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.580	0.000
C2	-0.492	-0.580	0.000
Br3	-0.492	2.272	0.000
Br4	0.492	-2.272	0.000
H5	1.125	0.575	0.899
H6	1.125	0.575	-0.899
H7	-1.125	-0.575	0.899
H8	-1.125	-0.575	-0.899

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5209	1.9567	2.8516	1.0998	1.0998	2.1810	2.1810
C2	1.5209		2.8516	1.9567	2.1810	2.1810	1.0998	1.0998
Br3	1.9567	2.8516		4.6483	2.5105	2.5105	3.0513	3.0513
Br4	2.8516	1.9567	4.6483		3.0513	3.0513	2.5105	2.5105
H5	1.0998	2.1810	2.5105	3.0513		1.7977	2.5273	3.1015
H6	1.0998	2.1810	2.5105	3.0513	1.7977		3.1015	2.5273
H7	2.1810	1.0998	3.0513	2.5105	2.5273	3.1015		1.7977
H8	2.1810	1.0998	3.0513	2.5105	3.1015	2.5273	1.7977

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

using model chemistry: CCD/cc-pVDZ

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	109.532	C1	C2	H7	111.646
C1	C2	H8	111.646	C2	C1	Br3	109.532
C2	C1	H5	111.646	C2	C1	H6	111.646
Br3	C1	H5	107.089	Br3	C1	H6	107.089
Br4	C2	H7	107.089	Br4	C2	H8	107.089
H5	C1	H6	109.632	H7	C2	H8	109.632

	hartrees
Energy at 0K	-5223.422839
Energy at 298.15K
HF Energy	-5222.839448
Nuclear repulsion energy	450.239398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3049	0.43
2	A	3123	2988	19.19
3	A	1475	1411	0.20
4	A	1330	1272	22.69
5	A	1215	1162	1.81
6	A	1063	1017	0.26
7	A	929	889	5.79
8	A	584	558	6.18
9	A	234	223	0.82
10	A	83	80	0.22
11	B	3197	3059	2.74
12	B	3114	2979	3.10
13	B	1468	1404	8.02
14	B	1302	1246	60.00
15	B	1137	1088	2.68
16	B	862	825	13.32
17	B	621	594	9.90
18	B	364	348	4.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.695	1.182
C2	-0.311	-0.695	1.182
Br3	-0.311	1.805	-0.295
Br4	0.311	-1.805	-0.295
H5	0.025	1.223	2.107
H6	1.408	0.648	1.111
H7	-0.025	-1.223	2.107
H8	-1.408	-0.648	1.111

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5222	1.9491	2.9035	1.1026	1.1006	2.1551	2.1821
C2	1.5222		2.9035	1.9491	2.1551	2.1821	1.1026	1.1006
Br3	1.9491	2.9035		3.6634	2.4936	2.5039	3.8750	3.0329
Br4	2.9035	1.9491	3.6634		3.8750	3.0329	2.4936	2.5039
H5	1.1026	2.1551	2.4936	3.8750		1.7984	2.4458	2.5578
H6	1.1006	2.1821	2.5039	3.0329	1.7984		2.5578	3.0998
H7	2.1551	1.1026	3.8750	2.4936	2.4458	2.5578		1.7984
H8	2.1821	1.1006	3.0329	2.5039	2.5578	3.0998	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.954	C1	C2	H7	109.344
C1	C2	H8	111.594	C2	C1	Br3	112.954
C2	C1	H5	109.344	C2	C1	H6	111.594
Br3	C1	H5	106.264	Br3	C1	H6	107.073
Br4	C2	H7	106.264	Br4	C2	H8	107.073
H5	C1	H6	109.425	H7	C2	H8	109.425

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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