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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	-5223.429441
Energy at 298.15K	-5223.439655
HF Energy	-5222.843426
Nuclear repulsion energy	415.548236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	2971	0.00
2	A_g	1491	1413	0.00
3	A_g	1308	1239	0.00
4	A_g	1092	1034	0.00
5	A_g	701	664	0.00
6	A_g	195	185	0.00
7	A_u	3220	3050	1.92
8	A_u	1114	1055	3.67
9	A_u	759	719	3.24
10	A_u	108	102	3.90
11	B_g	3200	3031	0.00
12	B_g	1292	1224	0.00
13	B_g	958	908	0.00
14	B_u	3140	2974	10.09
15	B_u	1483	1405	5.17
16	B_u	1218	1154	60.15
17	B_u	624	591	51.45
18	B_u	185	175	5.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.579	0.000
C2	-0.493	-0.579	0.000
Br3	-0.493	2.274	0.000
Br4	0.493	-2.274	0.000
H5	1.126	0.575	0.900
H6	1.126	0.575	-0.900
H7	-1.126	-0.575	0.900
H8	-1.126	-0.575	-0.900

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5204	1.9612	2.8522	1.0998	1.0998	2.1817	2.1817
C2	1.5204		2.8522	1.9612	2.1817	2.1817	1.0998	1.0998
Br3	1.9612	2.8522		4.6531	2.5132	2.5132	3.0535	3.0535
Br4	2.8522	1.9612	4.6531		3.0535	3.0535	2.5132	2.5132
H5	1.0998	2.1817	2.5132	3.0535		1.7994	2.5278	3.1028
H6	1.0998	2.1817	2.5132	3.0535	1.7994		3.1028	2.5278
H7	2.1817	1.0998	3.0535	2.5132	2.5278	3.1028		1.7994
H8	2.1817	1.0998	3.0535	2.5132	3.1028	2.5278	1.7994

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

using model chemistry: CCSD/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	109.364	C1	C2	H7	111.748
C1	C2	H8	111.748	C2	C1	Br3	109.364
C2	C1	H5	111.748	C2	C1	H6	111.748
Br3	C1	H5	106.984	Br3	C1	H6	106.984
Br4	C2	H7	106.984	Br4	C2	H8	106.984
H5	C1	H6	109.786	H7	C2	H8	109.786

	hartrees
Energy at 0K	-5223.426210
Energy at 298.15K
HF Energy	-5222.839434
Nuclear repulsion energy	449.840629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3014	0.39
2	A	3119	2954	19.84
3	A	1473	1395	0.19
4	A	1324	1254	23.99
5	A	1211	1147	2.04
6	A	1060	1004	0.31
7	A	926	877	5.98
8	A	576	546	7.07
9	A	233	221	0.84
10	A	83	79	0.22
11	B	3192	3024	2.73
12	B	3109	2945	3.11
13	B	1465	1388	7.89
14	B	1295	1227	63.06
15	B	1132	1072	2.69
16	B	859	814	13.75
17	B	612	580	11.46
18	B	362	343	4.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.694	1.184
C2	-0.311	-0.694	1.184
Br3	-0.311	1.806	-0.295
Br4	0.311	-1.806	-0.295
H5	0.025	1.224	2.108
H6	1.409	0.648	1.112
H7	-0.025	-1.224	2.108
H8	-1.409	-0.648	1.112

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5220	1.9525	2.9054	1.1027	1.1006	2.1554	2.1828
C2	1.5220		2.9054	1.9525	2.1554	2.1828	1.1027	1.1006
Br3	1.9525	2.9054		3.6657	2.4959	2.5062	3.8779	3.0341
Br4	2.9054	1.9525	3.6657		3.8779	3.0341	2.4959	2.5062
H5	1.1027	2.1554	2.4959	3.8779		1.7995	2.4476	2.5592
H6	1.1006	2.1828	2.5062	3.0341	1.7995		2.5592	3.1008
H7	2.1554	1.1027	3.8779	2.4959	2.4476	2.5592		1.7995
H8	2.1828	1.1006	3.0341	2.5062	2.5592	3.1008	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.898	C1	C2	H7	109.371
C1	C2	H8	111.662	C2	C1	Br3	112.898
C2	C1	H5	109.371	C2	C1	H6	111.662
Br3	C1	H5	106.196	Br3	C1	H6	107.008
Br4	C2	H7	106.196	Br4	C2	H8	107.008
H5	C1	H6	109.515	H7	C2	H8	109.515

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

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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