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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	-5198.589839
Energy at 298.15K	-5198.600135
HF Energy	-5198.175544
Nuclear repulsion energy	416.090781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3204	2981	0.00
2	A_g	1594	1483	0.00
3	A_g	1384	1288	0.00
4	A_g	1053	979	0.00
5	A_g	730	679	0.00
6	A_g	201	187	0.00
7	A_u	3284	3056	0.59
8	A_u	1189	1106	3.08
9	A_u	804	748	5.88
10	A_u	110	102	4.64
11	B_g	3262	3035	0.00
12	B_g	1378	1282	0.00
13	B_g	1003	933	0.00
14	B_u	3210	2987	5.87
15	B_u	1595	1484	12.06
16	B_u	1304	1214	50.82
17	B_u	652	607	57.21
18	B_u	191	177	6.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.500	0.576	0.000
C2	-0.500	-0.576	0.000
Br3	-0.500	2.268	0.000
Br4	0.500	-2.268	0.000
H5	1.118	0.568	0.892
H6	1.118	0.568	-0.892
H7	-1.118	-0.568	0.892
H8	-1.118	-0.568	-0.892

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5264	1.9654	2.8441	1.0851	1.0851	2.1736	2.1736
C2	1.5264		2.8441	1.9654	2.1736	2.1736	1.0851	1.0851
Br3	1.9654	2.8441		4.6447	2.5107	2.5107	3.0365	3.0365
Br4	2.8441	1.9654	4.6447		3.0365	3.0365	2.5107	2.5107
H5	1.0851	2.1736	2.5107	3.0365		1.7843	2.5080	3.0780
H6	1.0851	2.1736	2.5107	3.0365	1.7843		3.0780	2.5080
H7	2.1736	1.0851	3.0365	2.5107	2.5080	3.0780		1.7843
H8	2.1736	1.0851	3.0365	2.5107	3.0780	2.5080	1.7843

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

using model chemistry: CID/3-21G*

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	108.424	C1	C2	H7	111.562
C1	C2	H8	111.562	C2	C1	Br3	108.424
C2	C1	H5	111.562	C2	C1	H6	111.562
Br3	C1	H5	107.229	Br3	C1	H6	107.229
Br4	C2	H7	107.229	Br4	C2	H8	107.229
H5	C1	H6	110.615	H7	C2	H8	110.615

	hartrees
Energy at 0K	-5198.586689
Energy at 298.15K
HF Energy	-5198.171704
Nuclear repulsion energy	455.731911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3019	0.04
2	A	3186	2965	13.04
3	A	1580	1470	0.02
4	A	1397	1300	21.11
5	A	1266	1178	2.31
6	A	1043	971	0.37
7	A	967	900	9.09
8	A	604	562	8.46
9	A	234	218	1.02
10	A	85	79	0.22
11	B	3258	3032	1.27
12	B	3176	2956	1.66
13	B	1583	1473	14.10
14	B	1389	1292	44.85
15	B	1209	1125	2.37
16	B	902	839	16.24
17	B	641	597	8.85
18	B	375	349	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.698	1.222
C2	-0.311	-0.698	1.222
Br3	-0.311	1.752	-0.303
Br4	0.311	-1.752	-0.303
H5	0.013	1.241	2.117
H6	1.394	0.647	1.155
H7	-0.013	-1.241	2.117
H8	-1.394	-0.647	1.155

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5281	1.9562	2.8859	1.0884	1.0856	2.1593	2.1725
C2	1.5281		2.8859	1.9562	2.1593	2.1725	1.0884	1.0856
Br3	1.9562	2.8859		3.5592	2.4949	2.5010	3.8605	3.0085
Br4	2.8859	1.9562	3.5592		3.8605	3.0085	2.4949	2.5010
H5	1.0884	2.1593	2.4949	3.8605		1.7850	2.4812	2.5428
H6	1.0856	2.1725	2.5010	3.0085	1.7850		2.5428	3.0729
H7	2.1593	1.0884	3.8605	2.4949	2.4812	2.5428		1.7850
H8	2.1725	1.0856	3.0085	2.5010	2.5428	3.0729	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.248	C1	C2	H7	110.092
C1	C2	H8	111.312	C2	C1	Br3	111.248
C2	C1	H5	110.092	C2	C1	H6	111.312
Br3	C1	H5	106.551	Br3	C1	H6	107.113
Br4	C2	H7	106.551	Br4	C2	H8	107.113
H5	C1	H6	110.383	H7	C2	H8	110.383

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

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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