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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	-5218.294994
Energy at 298.15K	-5218.305265
HF Energy	-5217.847284
Nuclear repulsion energy	417.564794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	2991	0.00
2	A_g	1579	1459	0.00
3	A_g	1380	1274	0.00
4	A_g	1126	1041	0.00
5	A_g	719	664	0.00
6	A_g	201	185	0.00
7	A_u	3323	3070	0.47
8	A_u	1169	1080	3.20
9	A_u	788	728	3.82
10	A_u	108	100	5.23
11	B_g	3303	3051	0.00
12	B_g	1360	1257	0.00
13	B_g	999	922	0.00
14	B_u	3243	2995	6.70
15	B_u	1572	1452	8.28
16	B_u	1287	1189	65.30
17	B_u	636	588	67.93
18	B_u	192	177	6.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.571	0.000
C2	-0.493	-0.571	0.000
Br3	-0.493	2.263	0.000
Br4	0.493	-2.263	0.000
H5	1.113	0.572	0.888
H6	1.113	0.572	-0.888
H7	-1.113	-0.572	0.888
H8	-1.113	-0.572	-0.888

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5089	1.9578	2.8343	1.0836	1.0836	2.1623	2.1623
C2	1.5089		2.8343	1.9578	2.1623	2.1623	1.0836	1.0836
Br3	1.9578	2.8343		4.6320	2.4957	2.4957	3.0349	3.0349
Br4	2.8343	1.9578	4.6320		3.0349	3.0349	2.4957	2.4957
H5	1.0836	2.1623	2.4957	3.0349		1.7763	2.5035	3.0696
H6	1.0836	2.1623	2.4957	3.0349	1.7763		3.0696	2.5035
H7	2.1623	1.0836	3.0349	2.4957	2.5035	3.0696		1.7763
H8	2.1623	1.0836	3.0349	2.4957	3.0696	2.5035	1.7763

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

using model chemistry: CID/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	109.000	C1	C2	H7	111.999
C1	C2	H8	111.999	C2	C1	Br3	109.000
C2	C1	H5	111.999	C2	C1	H6	111.999
Br3	C1	H5	106.728	Br3	C1	H6	106.728
Br4	C2	H7	106.728	Br4	C2	H8	106.728
H5	C1	H6	110.103	H7	C2	H8	110.103

	hartrees
Energy at 0K	-5218.292462
Energy at 298.15K
HF Energy	-5217.843920
Nuclear repulsion energy	455.239398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3035	0.04
2	A	3221	2975	14.92
3	A	1565	1445	0.06
4	A	1394	1288	27.39
5	A	1268	1171	1.71
6	A	1092	1008	0.24
7	A	966	892	6.88
8	A	592	546	10.55
9	A	239	221	1.12
10	A	92	85	0.26
11	B	3297	3046	1.14
12	B	3211	2966	1.89
13	B	1555	1437	10.80
14	B	1364	1260	62.23
15	B	1187	1097	2.42
16	B	897	829	15.46
17	B	627	580	12.76
18	B	376	348	6.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.689	1.202
C2	-0.309	-0.689	1.202
Br3	-0.309	1.768	-0.298
Br4	0.309	-1.768	-0.298
H5	0.018	1.226	2.101
H6	1.390	0.646	1.131
H7	-0.018	-1.226	2.101
H8	-1.390	-0.646	1.131

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5101	1.9483	2.8790	1.0867	1.0841	2.1407	2.1615
C2	1.5101		2.8790	1.9483	2.1407	2.1615	1.0867	1.0841
Br3	1.9483	2.8790		3.5898	2.4812	2.4873	3.8478	3.0070
Br4	2.8790	1.9483	3.5898		3.8478	3.0070	2.4812	2.4873
H5	1.0867	2.1407	2.4812	3.8478		1.7767	2.4523	2.5351
H6	1.0841	2.1615	2.4873	3.0070	1.7767		2.5351	3.0650
H7	2.1407	1.0867	3.8478	2.4812	2.4523	2.5351		1.7767
H8	2.1615	1.0841	3.0070	2.4873	2.5351	3.0650	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.086	C1	C2	H7	109.979
C1	C2	H8	111.811	C2	C1	Br3	112.086
C2	C1	H5	109.979	C2	C1	H6	111.811
Br3	C1	H5	106.176	Br3	C1	H6	106.720
Br4	C2	H7	106.176	Br4	C2	H8	106.720
H5	C1	H6	109.869	H7	C2	H8	109.869

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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