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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	-5224.025971
Energy at 298.15K
HF Energy	-5222.931530
Nuclear repulsion energy	420.218969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3139	0.00
2	A_g	1505	1505	0.00
3	A_g	1325	1325	0.00
4	A_g	1095	1095	0.00
5	A_g	718	718	0.00
6	A_g	197	197	0.00
7	A_u	3218	3218	0.27
8	A_u	1137	1137	3.14
9	A_u	759	759	2.84
10	A_u	107	107	4.14
11	B_g	3197	3197	0.00
12	B_g	1317	1317	0.00
13	B_g	973	973	0.00
14	B_u	3145	3145	7.08
15	B_u	1503	1503	7.28
16	B_u	1241	1241	54.43
17	B_u	646	646	50.86
18	B_u	184	184	5.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.573	0.000
C2	-0.490	-0.573	0.000
Br3	-0.490	2.248	0.000
Br4	0.490	-2.248	0.000
H5	1.110	0.570	0.886
H6	1.110	0.570	-0.886
H7	-1.110	-0.570	0.886
H8	-1.110	-0.570	-0.886

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5070	1.9405	2.8210	1.0816	1.0816	2.1562	2.1562
C2	1.5070		2.8210	1.9405	2.1562	2.1562	1.0816	1.0816
Br3	1.9405	2.8210		4.6018	2.4821	2.4821	3.0184	3.0184
Br4	2.8210	1.9405	4.6018		3.0184	3.0184	2.4821	2.4821
H5	1.0816	2.1562	2.4821	3.0184		1.7718	2.4956	3.0606
H6	1.0816	2.1562	2.4821	3.0184	1.7718		3.0606	2.4956
H7	2.1562	1.0816	3.0184	2.4821	2.4956	3.0606		1.7718
H8	2.1562	1.0816	3.0184	2.4821	3.0606	2.4956	1.7718

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

using model chemistry: CCSD=FULL/Def2TZVPP

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	109.177	C1	C2	H7	111.753
C1	C2	H8	111.753	C2	C1	Br3	109.177
C2	C1	H5	111.753	C2	C1	H6	111.753
Br3	C1	H5	106.973	Br3	C1	H6	106.973
Br4	C2	H7	106.973	Br4	C2	H8	106.973
H5	C1	H6	109.979	H7	C2	H8	109.979

	hartrees
Energy at 0K	-5224.023172
Energy at 298.15K
HF Energy	-5222.927346
Nuclear repulsion energy	455.050432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3181	0.19
2	A	3125	3125	15.54
3	A	1489	1489	0.36
4	A	1347	1347	18.26
5	A	1226	1226	1.30
6	A	1066	1066	0.37
7	A	933	933	5.88
8	A	594	594	5.85
9	A	234	234	0.93
10	A	84	84	0.22
11	B	3193	3193	1.18
12	B	3116	3116	2.24
13	B	1486	1486	10.26
14	B	1315	1315	57.09
15	B	1156	1156	2.16
16	B	870	870	14.31
17	B	629	629	10.02
18	B	364	364	4.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.687	1.173
C2	-0.311	-0.687	1.173
Br3	-0.311	1.784	-0.292
Br4	0.311	-1.784	-0.292
H5	0.035	1.211	2.082
H6	1.389	0.636	1.094
H7	-0.035	-1.211	2.082
H8	-1.389	-0.636	1.094

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5084	1.9331	2.8726	1.0844	1.0824	2.1327	2.1562
C2	1.5084		2.8726	1.9331	2.1327	2.1562	1.0844	1.0824
Br3	1.9331	2.8726		3.6217	2.4660	2.4757	3.8314	2.9898
Br4	2.8726	1.9331	3.6217		3.8314	2.9898	2.4660	2.4757
H5	1.0844	2.1327	2.4660	3.8314		1.7720	2.4233	2.5335
H6	1.0824	2.1562	2.4757	2.9898	1.7720		2.5335	3.0563
H7	2.1327	1.0844	3.8314	2.4660	2.4233	2.5335		1.7720
H8	2.1562	1.0824	2.9898	2.4757	2.5335	3.0563	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.584	C1	C2	H7	109.592
C1	C2	H8	111.605	C2	C1	Br3	112.584
C2	C1	H5	109.592	C2	C1	H6	111.605
Br3	C1	H5	106.183	Br3	C1	H6	106.961
Br4	C2	H7	106.183	Br4	C2	H8	106.961
H5	C1	H6	109.734	H7	C2	H8	109.734

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

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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