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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	-5223.465876
Energy at 298.15K	-5223.476059
HF Energy	-5222.843329
Nuclear repulsion energy	415.288668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3121	3006
2	A_g	1480	1425
3	A_g	1292	1245
4	A_g	1083	1043
5	A_g	690	665
6	A_g	193	186
7	A_u	3206	3088
8	A_u	1102	1062
9	A_u	752	724
10	A_u	106	102
11	B_g	3186	3069
12	B_g	1281	1234
13	B_g	947	912
14	B_u	3125	3010
15	B_u	1472	1418
16	B_u	1204	1159
17	B_u	615	592
18	B_u	183	176

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.578	0.000
C2	-0.494	-0.578	0.000
Br3	-0.494	2.275	0.000
Br4	0.494	-2.275	0.000
H5	1.127	0.574	0.901
H6	1.127	0.574	-0.901
H7	-1.127	-0.574	0.901
H8	-1.127	-0.574	-0.901

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5209	1.9636	2.8524	1.1006	1.1006	2.1832	2.1832
C2	1.5209		2.8524	1.9636	2.1832	2.1832	1.1006	1.1006
Br3	1.9636	2.8524		4.6552	2.5161	2.5161	3.0538	3.0538
Br4	2.8524	1.9636	4.6552		3.0538	3.0538	2.5161	2.5161
H5	1.1006	2.1832	2.5161	3.0538		1.8013	2.5293	3.1052
H6	1.1006	2.1832	2.5161	3.0538	1.8013		3.1052	2.5293
H7	2.1832	1.1006	3.0538	2.5161	2.5293	3.1052		1.8013
H8	2.1832	1.1006	3.0538	2.5161	3.1052	2.5293	1.8013

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

using model chemistry: CCSD(T)=FULL/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	109.232	C1	C2	H7	111.773
C1	C2	H8	111.773	C2	C1	Br3	109.232
C2	C1	H5	111.773	C2	C1	H6	111.773
Br3	C1	H5	107.000	Br3	C1	H6	107.000
Br4	C2	H7	107.000	Br4	C2	H8	107.000
H5	C1	H6	109.833	H7	C2	H8	109.833

	hartrees
Energy at 0K	-5223.462587
Energy at 298.15K
HF Energy	-5222.839330
Nuclear repulsion energy	449.931818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3170	3053
2	A	3105	2991
3	A	1462	1408
4	A	1310	1262
5	A	1197	1153
6	A	1050	1011
7	A	916	883
8	A	568	547
9	A	231	222
10	A	83	80
11	B	3181	3064
12	B	3096	2982
13	B	1455	1401
14	B	1279	1232
15	B	1120	1078
16	B	848	817
17	B	602	580
18	B	358	345

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.695	1.191
C2	-0.310	-0.695	1.191
Br3	-0.310	1.802	-0.297
Br4	0.310	-1.802	-0.297
H5	0.019	1.226	2.113
H6	1.408	0.649	1.122
H7	-0.019	-1.226	2.113
H8	-1.408	-0.649	1.122

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5224	1.9553	2.9070	1.1033	1.1012	2.1566	2.1823
C2	1.5224		2.9070	1.9553	2.1566	2.1823	1.1033	1.1012
Br3	1.9553	2.9070		3.6580	2.4995	2.5094	3.8814	3.0376
Br4	2.9070	1.9553	3.6580		3.8814	3.0376	2.4995	2.5094
H5	1.1033	2.1566	2.4995	3.8814		1.8013	2.4528	2.5561
H6	1.1012	2.1823	2.5094	3.0376	1.8013		2.5561	3.1006
H7	2.1566	1.1033	3.8814	2.4995	2.4528	2.5561		1.8013
H8	2.1823	1.1012	3.0376	2.5094	2.5561	3.1006	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.829	C1	C2	H7	109.401
C1	C2	H8	111.566	C2	C1	Br3	112.829
C2	C1	H5	109.401	C2	C1	H6	111.566
Br3	C1	H5	106.239	Br3	C1	H6	107.032
Br4	C2	H7	106.239	Br4	C2	H8	107.032
H5	C1	H6	109.594	H7	C2	H8	109.594

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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