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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	-5223.340378
Energy at 298.15K
HF Energy	-5222.843923
Nuclear repulsion energy	417.546486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	2966	0.00
2	A_g	1532	1412	0.00
3	A_g	1351	1245	0.00
4	A_g	1118	1030	0.00
5	A_g	723	667	0.00
6	A_g	201	185	0.00
7	A_u	3302	3044	1.06
8	A_u	1150	1060	3.55
9	A_u	780	719	3.56
10	A_u	110	102	4.37
11	B_g	3282	3025	0.00
12	B_g	1330	1226	0.00
13	B_g	987	910	0.00
14	B_u	3220	2968	9.66
15	B_u	1522	1403	6.57
16	B_u	1258	1159	66.89
17	B_u	644	594	62.89
18	B_u	190	176	5.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.577	0.000
C2	-0.490	-0.577	0.000
Br3	-0.490	2.264	0.000
Br4	0.490	-2.264	0.000
H5	1.119	0.575	0.894
H6	1.119	0.575	-0.894
H7	-1.119	-0.575	0.894
H8	-1.119	-0.575	-0.894

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5141	1.9509	2.8406	1.0924	1.0924	2.1710	2.1710
C2	1.5141		2.8406	1.9509	2.1710	2.1710	1.0924	1.0924
Br3	1.9509	2.8406		4.6322	2.4975	2.4975	3.0416	3.0416
Br4	2.8406	1.9509	4.6322		3.0416	3.0416	2.4975	2.4975
H5	1.0924	2.1710	2.4975	3.0416		1.7871	2.5154	3.0856
H6	1.0924	2.1710	2.4975	3.0416	1.7871		3.0856	2.5154
H7	2.1710	1.0924	3.0416	2.4975	2.5154	3.0856		1.7871
H8	2.1710	1.0924	3.0416	2.4975	3.0856	2.5154	1.7871

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

using model chemistry: CISD/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	109.486	C1	C2	H7	111.786
C1	C2	H8	111.786	C2	C1	Br3	109.486
C2	C1	H5	111.786	C2	C1	H6	111.786
Br3	C1	H5	106.891	Br3	C1	H6	106.891
Br4	C2	H7	106.891	Br4	C2	H8	106.891
H5	C1	H6	109.764	H7	C2	H8	109.764

	hartrees
Energy at 0K	-5223.336984
Energy at 298.15K
HF Energy	-5222.839962
Nuclear repulsion energy	451.261723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3010	0.18
2	A	3201	2951	18.84
3	A	1513	1395	0.30
4	A	1365	1258	26.59
5	A	1248	1150	1.82
6	A	1087	1002	0.44
7	A	951	877	7.15
8	A	594	547	9.05
9	A	239	220	0.97
10	A	85	78	0.26
11	B	3276	3020	1.78
12	B	3190	2940	2.96
13	B	1505	1387	9.04
14	B	1333	1229	69.87
15	B	1167	1075	2.64
16	B	884	815	15.91
17	B	631	582	14.79
18	B	373	344	5.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.691	1.174
C2	-0.310	-0.691	1.174
Br3	-0.310	1.805	-0.292
Br4	0.310	-1.805	-0.292
H5	0.028	1.215	2.093
H6	1.400	0.646	1.101
H7	-0.028	-1.215	2.093
H8	-1.400	-0.646	1.101

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5156	1.9428	2.8951	1.0952	1.0931	2.1433	2.1720
C2	1.5156		2.8951	1.9428	2.1433	2.1720	1.0952	1.0931
Br3	1.9428	2.8951		3.6629	2.4806	2.4917	3.8589	3.0222
Br4	2.8951	1.9428	3.6629		3.8589	3.0222	2.4806	2.4917
H5	1.0952	2.1433	2.4806	3.8589		1.7868	2.4306	2.5466
H6	1.0931	2.1720	2.4917	3.0222	1.7868		2.5466	3.0832
H7	2.1433	1.0952	3.8589	2.4806	2.4306	2.5466		1.7868
H8	2.1720	1.0931	3.0222	2.4917	2.5466	3.0832	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.096	C1	C2	H7	109.306
C1	C2	H8	111.708	C2	C1	Br3	113.096
C2	C1	H5	109.306	C2	C1	H6	111.708
Br3	C1	H5	106.092	Br3	C1	H6	106.963
Br4	C2	H7	106.092	Br4	C2	H8	106.963
H5	C1	H6	109.474	H7	C2	H8	109.474

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

using model chemistry: CISD/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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