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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	-5219.070624
Energy at 298.15K
HF Energy	-5218.214315
Nuclear repulsion energy	424.833992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	2975	0.00
2	A_g	1527	1438	0.00
3	A_g	1343	1265	0.00
4	A_g	1101	1037	0.00
5	A_g	744	700	0.00
6	A_g	207	195	0.00
7	A_u	3237	3048	0.18
8	A_u	1159	1091	2.84
9	A_u	776	730	3.17
10	A_u	110	104	3.96
11	B_g	3216	3028	0.00
12	B_g	1335	1257	0.00
13	B_g	987	929	0.00
14	B_u	3166	2981	7.26
15	B_u	1526	1437	6.57
16	B_u	1257	1183	44.01
17	B_u	675	635	43.16
18	B_u	196	184	4.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.486	0.578	0.000
C2	-0.486	-0.578	0.000
Br3	-0.486	2.220	0.000
Br4	0.486	-2.220	0.000
H5	1.117	0.559	0.884
H6	1.117	0.559	-0.884
H7	-1.117	-0.559	0.884
H8	-1.117	-0.559	-0.884

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5110	1.9087	2.7983	1.0860	1.0860	2.1549	2.1549
C2	1.5110		2.7983	1.9087	2.1549	2.1549	1.0860	1.0860
Br3	1.9087	2.7983		4.5458	2.4724	2.4724	2.9834	2.9834
Br4	2.7983	1.9087	4.5458		2.9834	2.9834	2.4724	2.4724
H5	1.0860	2.1549	2.4724	2.9834		1.7683	2.4972	3.0599
H6	1.0860	2.1549	2.4724	2.9834	1.7683		3.0599	2.4972
H7	2.1549	1.0860	2.9834	2.4724	2.4972	3.0599		1.7683
H8	2.1549	1.0860	2.9834	2.4724	3.0599	2.4972	1.7683

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	109.276	C1	C2	H7	111.095
C1	C2	H8	111.095	C2	C1	Br3	109.276
C2	C1	H5	111.095	C2	C1	H6	111.095
Br3	C1	H5	108.136	Br3	C1	H6	108.136
Br4	C2	H7	108.136	Br4	C2	H8	108.136
H5	C1	H6	109.010	H7	C2	H8	109.010

	hartrees
Energy at 0K	-5219.069324
Energy at 298.15K
HF Energy	-5218.210927
Nuclear repulsion energy	463.822686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3017	0.11
2	A	3146	2963	13.40
3	A	1515	1426	0.20
4	A	1355	1276	16.24
5	A	1240	1168	1.20
6	A	1073	1010	0.35
7	A	955	899	5.35
8	A	619	583	5.19
9	A	240	226	0.83
10	A	91	86	0.19
11	B	3216	3029	1.15
12	B	3138	2955	1.75
13	B	1511	1423	10.67
14	B	1325	1248	41.88
15	B	1169	1101	1.65
16	B	883	832	12.09
17	B	656	617	7.00
18	B	380	358	4.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	0.692	1.184
C2	-0.304	-0.692	1.184
Br3	-0.304	1.727	-0.295
Br4	0.304	-1.727	-0.295
H5	0.010	1.218	2.090
H6	1.388	0.644	1.136
H7	-0.010	-1.218	2.090
H8	-1.388	-0.644	1.136

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5113	1.9044	2.8352	1.0884	1.0863	2.1372	2.1558
C2	1.5113		2.8352	1.9044	2.1372	2.1558	1.0884	1.0863
Br3	1.9044	2.8352		3.5072	2.4588	2.4665	3.8011	2.9741
Br4	2.8352	1.9044	3.5072		3.8011	2.9741	2.4588	2.4665
H5	1.0884	2.1372	2.4588	3.8011		1.7716	2.4360	2.5157
H6	1.0863	2.1558	2.4665	2.9741	1.7716		2.5157	3.0598
H7	2.1372	1.0884	3.8011	2.4588	2.4360	2.5157		1.7716
H8	2.1558	1.0863	2.9741	2.4665	2.5157	3.0598	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.693	C1	C2	H7	109.515
C1	C2	H8	111.126	C2	C1	Br3	111.693
C2	C1	H5	109.515	C2	C1	H6	111.126
Br3	C1	H5	107.323	Br3	C1	H6	107.971
Br4	C2	H7	107.323	Br4	C2	H8	107.971
H5	C1	H6	109.102	H7	C2	H8	109.102

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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