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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	-5223.416482
Energy at 298.15K	-5223.426754
HF Energy	-5222.827779
Nuclear repulsion energy	417.160361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	2998	0.00
2	A_g	1513	1445	0.00
3	A_g	1353	1292	0.00
4	A_g	1091	1042	0.00
5	A_g	719	686	0.00
6	A_g	198	189	0.00
7	A_u	3220	3075	2.80
8	A_u	1150	1098	5.07
9	A_u	774	740	3.55
10	A_u	112	107	3.85
11	B_g	3199	3055	0.00
12	B_g	1322	1263	0.00
13	B_g	983	939	0.00
14	B_u	3145	3004	10.63
15	B_u	1507	1439	4.97
16	B_u	1261	1205	67.32
17	B_u	639	610	45.53
18	B_u	189	180	5.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.579	0.000
C2	-0.490	-0.579	0.000
Br3	-0.490	2.267	0.000
Br4	0.490	-2.267	0.000
H5	1.117	0.571	0.891
H6	1.117	0.571	-0.891
H7	-1.117	-0.571	0.891
H8	-1.117	-0.571	-0.891

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5176	1.9518	2.8458	1.0895	1.0895	2.1680	2.1680
C2	1.5176		2.8458	1.9518	2.1680	2.1680	1.0895	1.0895
Br3	1.9518	2.8458		4.6382	2.5005	2.5005	3.0397	3.0397
Br4	2.8458	1.9518	4.6382		3.0397	3.0397	2.5005	2.5005
H5	1.0895	2.1680	2.5005	3.0397		1.7826	2.5087	3.0775
H6	1.0895	2.1680	2.5005	3.0397	1.7826		3.0775	2.5087
H7	2.1680	1.0895	3.0397	2.5005	2.5087	3.0775		1.7826
H8	2.1680	1.0895	3.0397	2.5005	3.0775	2.5087	1.7826

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

using model chemistry: CCD/6-311G**

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	109.590	C1	C2	H7	111.465
C1	C2	H8	111.465	C2	C1	Br3	109.590
C2	C1	H5	111.465	C2	C1	H6	111.465
Br3	C1	H5	107.175	Br3	C1	H6	107.175
Br4	C2	H7	107.175	Br4	C2	H8	107.175
H5	C1	H6	109.787	H7	C2	H8	109.787

	hartrees
Energy at 0K	-5223.413078
Energy at 298.15K
HF Energy	-5222.823599
Nuclear repulsion energy	450.918232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3040	0.61
2	A	3125	2984	19.67
3	A	1498	1430	0.15
4	A	1360	1299	24.30
5	A	1232	1176	2.35
6	A	1068	1020	0.07
7	A	943	900	5.80
8	A	586	560	6.11
9	A	237	226	0.80
10	A	85	81	0.21
11	B	3195	3051	3.65
12	B	3116	2976	3.16
13	B	1489	1422	8.14
14	B	1335	1275	66.21
15	B	1159	1107	3.86
16	B	876	836	13.96
17	B	625	597	9.84
18	B	368	351	4.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.693	1.177
C2	-0.310	-0.693	1.177
Br3	-0.310	1.806	-0.293
Br4	0.310	-1.806	-0.293
H5	0.027	1.212	2.095
H6	1.397	0.644	1.106
H7	-0.027	-1.212	2.095
H8	-1.397	-0.644	1.106

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5190	1.9448	2.8993	1.0925	1.0901	2.1421	2.1694
C2	1.5190		2.8993	1.9448	2.1421	2.1694	1.0925	1.0901
Br3	1.9448	2.8993		3.6646	2.4841	2.4942	3.8592	3.0231
Br4	2.8993	1.9448	3.6646		3.8592	3.0231	2.4841	2.4942
H5	1.0925	2.1421	2.4841	3.8592		1.7828	2.4249	2.5397
H6	1.0901	2.1694	2.4942	3.0231	1.7828		2.5397	3.0760
H7	2.1421	1.0925	3.8592	2.4841	2.4249	2.5397		1.7828
H8	2.1694	1.0901	3.0231	2.4942	2.5397	3.0760	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.082	C1	C2	H7	109.131
C1	C2	H8	111.438	C2	C1	Br3	113.082
C2	C1	H5	109.131	C2	C1	H6	111.438
Br3	C1	H5	106.334	Br3	C1	H6	107.151
Br4	C2	H7	106.334	Br4	C2	H8	107.151
H5	C1	H6	109.536	H7	C2	H8	109.536

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

using model chemistry: CCD/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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