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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	-5218.422529
Energy at 298.15K
HF Energy	-5217.853853
Nuclear repulsion energy	415.075406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3171	3007
2	A_g	1535	1455
3	A_g	1323	1255
4	A_g	1093	1037
5	A_g	684	649
6	A_g	192	182
7	A_u	3260	3092
8	A_u	1122	1064
9	A_u	761	722
10	A_u	101	96
11	B_g	3240	3073
12	B_g	1317	1249
13	B_g	960	910
14	B_u	3176	3013
15	B_u	1528	1449
16	B_u	1234	1170
17	B_u	604	573
18	B_u	181	172

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.571	0.000
C2	-0.497	-0.571	0.000
Br3	-0.497	2.276	0.000
Br4	0.497	-2.276	0.000
H5	1.117	0.571	0.892
H6	1.117	0.571	-0.892
H7	-1.117	-0.571	0.892
H8	-1.117	-0.571	-0.892

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5130	1.9739	2.8470	1.0865	1.0865	2.1685	2.1685
C2	1.5130		2.8470	1.9739	2.1685	2.1685	1.0865	1.0865
Br3	1.9739	2.8470		4.6599	2.5117	2.5117	3.0474	3.0474
Br4	2.8470	1.9739	4.6599		3.0474	3.0474	2.5117	2.5117
H5	1.0865	2.1685	2.5117	3.0474		1.7839	2.5088	3.0784
H6	1.0865	2.1685	2.5117	3.0474	1.7839		3.0784	2.5088
H7	2.1685	1.0865	3.0474	2.5117	2.5088	3.0784		1.7839
H8	2.1685	1.0865	3.0474	2.5117	3.0784	2.5088	1.7839

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

using model chemistry: CCSD(T)/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	108.747	C1	C2	H7	112.024
C1	C2	H8	112.024	C2	C1	Br3	108.747
C2	C1	H5	112.024	C2	C1	H6	112.024
Br3	C1	H5	106.690	Br3	C1	H6	106.690
Br4	C2	H7	106.690	Br4	C2	H8	106.690
H5	C1	H6	110.365	H7	C2	H8	110.365

	hartrees
Energy at 0K	-5218.420301
Energy at 298.15K
HF Energy	-5217.850424
Nuclear repulsion energy	454.035746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3224	3058
2	A	3153	2991
3	A	1518	1440
4	A	1342	1273
5	A	1217	1154
6	A	1055	1001
7	A	933	885
8	A	563	534
9	A	232	220
10	A	91	87
11	B	3235	3068
12	B	3146	2984
13	B	1508	1430
14	B	1312	1244
15	B	1142	1083
16	B	862	818
17	B	597	566
18	B	359	340

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.690	1.220
C2	-0.311	-0.690	1.220
Br3	-0.311	1.764	-0.302
Br4	0.311	-1.764	-0.302
H5	0.016	1.236	2.116
H6	1.394	0.646	1.146
H7	-0.016	-1.236	2.116
H8	-1.394	-0.646	1.146

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5144	1.9645	2.8889	1.0894	1.0869	2.1497	2.1677
C2	1.5144		2.8889	1.9645	2.1497	2.1677	1.0894	1.0869
Br3	1.9645	2.8889		3.5831	2.4971	2.5013	3.8652	3.0134
Br4	2.8889	1.9645	3.5831		3.8652	3.0134	2.4971	2.5013
H5	1.0894	2.1497	2.4971	3.8652		1.7857	2.4727	2.5443
H6	1.0869	2.1677	2.5013	3.0134	1.7857		2.5443	3.0733
H7	2.1497	1.0894	3.8652	2.4971	2.4727	2.5443		1.7857
H8	2.1677	1.0869	3.0134	2.5013	2.5443	3.0733	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.626	C1	C2	H7	110.231
C1	C2	H8	111.824	C2	C1	Br3	111.626
C2	C1	H5	110.231	C2	C1	H6	111.824
Br3	C1	H5	106.136	Br3	C1	H6	106.543
Br4	C2	H7	106.136	Br4	C2	H8	106.543
H5	C1	H6	110.274	H7	C2	H8	110.274

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

using model chemistry: CCSD(T)/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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