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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	-5218.375397
Energy at 298.15K	-5218.385586
HF Energy	-5217.846720
Nuclear repulsion energy	415.143712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3151	3000	0.00
2	A_g	1539	1466	0.00
3	A_g	1333	1269	0.00
4	A_g	1102	1049	0.00
5	A_g	691	658	0.00
6	A_g	194	185	0.00
7	A_u	3234	3079	1.10
8	A_u	1130	1076	3.17
9	A_u	770	734	3.67
10	A_u	105	100	4.95
11	B_g	3214	3061	0.00
12	B_g	1322	1259	0.00
13	B_g	969	922	0.00
14	B_u	3156	3005	6.83
15	B_u	1532	1459	7.13
16	B_u	1243	1184	58.45
17	B_u	609	580	59.79
18	B_u	186	178	6.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.571	0.000
C2	-0.497	-0.571	0.000
Br3	-0.497	2.275	0.000
Br4	0.497	-2.275	0.000
H5	1.120	0.572	0.895
H6	1.120	0.572	-0.895
H7	-1.120	-0.572	0.895
H8	-1.120	-0.572	-0.895

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5133	1.9728	2.8460	1.0906	1.0906	2.1729	2.1729
C2	1.5133		2.8460	1.9728	2.1729	2.1729	1.0906	1.0906
Br3	1.9728	2.8460		4.6576	2.5131	2.5131	3.0491	3.0491
Br4	2.8460	1.9728	4.6576		3.0491	3.0491	2.5131	2.5131
H5	1.0906	2.1729	2.5131	3.0491		1.7894	2.5160	3.0874
H6	1.0906	2.1729	2.5131	3.0491	1.7894		3.0874	2.5160
H7	2.1729	1.0906	3.0491	2.5131	2.5160	3.0874		1.7894
H8	2.1729	1.0906	3.0491	2.5131	3.0874	2.5160	1.7894

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

using model chemistry: QCISD/6-31G*

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	108.733	C1	C2	H7	112.110
C1	C2	H8	112.110	C2	C1	Br3	108.733
C2	C1	H5	112.110	C2	C1	H6	112.110
Br3	C1	H5	106.667	Br3	C1	H6	106.667
Br4	C2	H7	106.667	Br4	C2	H8	106.667
H5	C1	H6	110.243	H7	C2	H8	110.243

	hartrees
Energy at 0K	-5218.373169
Energy at 298.15K
HF Energy	-5217.843318
Nuclear repulsion energy	453.528444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3044	0.12
2	A	3132	2982	15.44
3	A	1524	1451	0.07
4	A	1350	1285	24.90
5	A	1228	1169	1.91
6	A	1064	1013	0.22
7	A	940	895	5.99
8	A	568	541	9.17
9	A	234	222	1.06
10	A	90	86	0.23
11	B	3208	3055	1.91
12	B	3124	2975	1.92
13	B	1515	1443	10.00
14	B	1321	1258	56.37
15	B	1149	1094	2.37
16	B	871	830	13.91
17	B	603	575	10.64
18	B	365	348	6.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.691	1.217
C2	-0.310	-0.691	1.217
Br3	-0.310	1.769	-0.302
Br4	0.310	-1.769	-0.302
H5	0.015	1.237	2.117
H6	1.398	0.648	1.145
H7	-0.015	-1.237	2.117
H8	-1.398	-0.648	1.145

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5146	1.9628	2.8908	1.0939	1.0912	2.1524	2.1718
C2	1.5146		2.8908	1.9628	2.1524	2.1718	1.0939	1.0912
Br3	1.9628	2.8908		3.5918	2.4983	2.5035	3.8697	3.0202
Br4	2.8908	1.9628	3.5918		3.8697	3.0202	2.4983	2.5035
H5	1.0939	2.1524	2.4983	3.8697		1.7901	2.4737	2.5486
H6	1.0912	2.1718	2.5035	3.0202	1.7901		2.5486	3.0823
H7	2.1524	1.0939	3.8697	2.4983	2.4737	2.5486		1.7901
H8	2.1718	1.0912	3.0202	2.5035	2.5486	3.0823	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.823	C1	C2	H7	110.168
C1	C2	H8	111.884	C2	C1	Br3	111.823
C2	C1	H5	110.168	C2	C1	H6	111.884
Br3	C1	H5	106.127	Br3	C1	H6	106.607
Br4	C2	H7	106.127	Br4	C2	H8	106.607
H5	C1	H6	110.019	H7	C2	H8	110.019

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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