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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	-5218.894371
Energy at 298.15K	-5218.904651
HF Energy	-5218.214551
Nuclear repulsion energy	421.920056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	2990	0.00
2	A_g	1518	1437	0.00
3	A_g	1336	1265	0.00
4	A_g	1090	1032	0.00
5	A_g	736	697	0.00
6	A_g	203	192	0.00
7	A_u	3237	3066	0.09
8	A_u	1141	1081	2.70
9	A_u	767	727	3.14
10	A_u	107	102	4.00
11	B_g	3216	3047	0.00
12	B_g	1318	1249	0.00
13	B_g	977	925	0.00
14	B_u	3164	2997	5.95
15	B_u	1516	1436	6.27
16	B_u	1249	1183	44.94
17	B_u	665	630	42.46
18	B_u	191	181	5.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.579	0.000
C2	-0.489	-0.579	0.000
Br3	-0.489	2.237	0.000
Br4	0.489	-2.237	0.000
H5	1.119	0.565	0.887
H6	1.119	0.565	-0.887
H7	-1.119	-0.565	0.887
H8	-1.119	-0.565	-0.887

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5159	1.9243	2.8164	1.0878	1.0878	2.1632	2.1632
C2	1.5159		2.8164	1.9243	2.1632	2.1632	1.0878	1.0878
Br3	1.9243	2.8164		4.5796	2.4832	2.4832	3.0056	3.0056
Br4	2.8164	1.9243	4.5796		3.0056	3.0056	2.4832	2.4832
H5	1.0878	2.1632	2.4832	3.0056		1.7733	2.5065	3.0704
H6	1.0878	2.1632	2.4832	3.0056	1.7733		3.0704	2.5065
H7	2.1632	1.0878	3.0056	2.4832	2.5065	3.0704		1.7733
H8	2.1632	1.0878	3.0056	2.4832	3.0704	2.5065	1.7733

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

using model chemistry: CCD/6-31G(2df,p)

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	109.329	C1	C2	H7	111.299
C1	C2	H8	111.299	C2	C1	Br3	109.329
C2	C1	H5	111.299	C2	C1	H6	111.299
Br3	C1	H5	107.797	Br3	C1	H6	107.797
Br4	C2	H7	107.797	Br4	C2	H8	107.797
H5	C1	H6	109.194	H7	C2	H8	109.194

	hartrees
Energy at 0K	-5218.892436
Energy at 298.15K
HF Energy	-5218.211258
Nuclear repulsion energy	459.585459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3036	0.13
2	A	3145	2979	11.65
3	A	1505	1425	0.14
4	A	1346	1275	16.35
5	A	1227	1162	0.86
6	A	1061	1005	0.37
7	A	945	895	5.35
8	A	609	577	5.08
9	A	234	222	0.86
10	A	88	83	0.21
11	B	3217	3047	0.76
12	B	3138	2972	1.64
13	B	1500	1421	10.20
14	B	1319	1250	44.53
15	B	1155	1094	1.47
16	B	876	830	12.10
17	B	646	612	6.91
18	B	372	353	4.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.695	1.187
C2	-0.305	-0.695	1.187
Br3	-0.305	1.750	-0.296
Br4	0.305	-1.750	-0.296
H5	0.013	1.220	2.096
H6	1.391	0.647	1.133
H7	-0.013	-1.220	2.096
H8	-1.391	-0.647	1.133

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5172	1.9189	2.8586	1.0901	1.0882	2.1435	2.1631
C2	1.5172		2.8586	1.9189	2.1435	2.1631	1.0901	1.0882
Br3	1.9189	2.8586		3.5524	2.4698	2.4763	3.8244	2.9943
Br4	2.8586	1.9189	3.5524		3.8244	2.9943	2.4698	2.4763
H5	1.0901	2.1435	2.4698	3.8244		1.7760	2.4409	2.5269
H6	1.0882	2.1631	2.4763	2.9943	1.7760		2.5269	3.0681
H7	2.1435	1.0901	3.8244	2.4698	2.4409	2.5269		1.7760
H8	2.1631	1.0882	2.9943	2.4763	2.5269	3.0681	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.069	C1	C2	H7	109.506
C1	C2	H8	111.182	C2	C1	Br3	112.069
C2	C1	H5	109.506	C2	C1	H6	111.182
Br3	C1	H5	107.085	Br3	C1	H6	107.638
Br4	C2	H7	107.085	Br4	C2	H8	107.638
H5	C1	H6	109.236	H7	C2	H8	109.236

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

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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