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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	-5223.852354
Energy at 298.15K	-5223.862604
HF Energy	-5223.022704
Nuclear repulsion energy	419.625069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	2931	0.00
2	A_g	1507	1407	0.00
3	A_g	1325	1237	0.00
4	A_g	1093	1020	0.00
5	A_g	719	671	0.00
6	A_g	197	184	0.00
7	A_u	3219	3006	0.48
8	A_u	1134	1059	3.18
9	A_u	764	714	3.20
10	A_u	106	99	4.23
11	B_g	3198	2986	0.00
12	B_g	1313	1226	0.00
13	B_g	970	906	0.00
14	B_u	3146	2938	7.38
15	B_u	1504	1405	6.99
16	B_u	1241	1159	54.78
17	B_u	646	603	48.49
18	B_u	184	172	5.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.575	0.000
C2	-0.489	-0.575	0.000
Br3	-0.489	2.252	0.000
Br4	0.489	-2.252	0.000
H5	1.113	0.572	0.887
H6	1.113	0.572	-0.887
H7	-1.113	-0.572	0.887
H8	-1.113	-0.572	-0.887

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5095	1.9419	2.8264	1.0841	1.0841	2.1606	2.1606
C2	1.5095		2.8264	1.9419	2.1606	2.1606	1.0841	1.0841
Br3	1.9419	2.8264		4.6087	2.4851	2.4851	3.0247	3.0247
Br4	2.8264	1.9419	4.6087		3.0247	3.0247	2.4851	2.4851
H5	1.0841	2.1606	2.4851	3.0247		1.7736	2.5026	3.0673
H6	1.0841	2.1606	2.4851	3.0247	1.7736		3.0673	2.5026
H7	2.1606	1.0841	3.0247	2.4851	2.5026	3.0673		1.7736
H8	2.1606	1.0841	3.0247	2.4851	3.0673	2.5026	1.7736

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

using model chemistry: CCD/cc-pVTZ

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	109.315	C1	C2	H7	111.782
C1	C2	H8	111.782	C2	C1	Br3	109.315
C2	C1	H5	111.782	C2	C1	H6	111.782
Br3	C1	H5	106.980	Br3	C1	H6	106.980
Br4	C2	H7	106.980	Br4	C2	H8	106.980
H5	C1	H6	109.771	H7	C2	H8	109.771

	hartrees
Energy at 0K	-5223.849263
Energy at 298.15K
HF Energy	-5223.018523
Nuclear repulsion energy	454.115551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	2972	0.19
2	A	3126	2919	15.95
3	A	1491	1392	0.26
4	A	1342	1253	18.75
5	A	1222	1141	1.36
6	A	1063	993	0.35
7	A	933	871	5.95
8	A	592	553	5.79
9	A	232	216	0.95
10	A	83	77	0.23
11	B	3195	2983	1.37
12	B	3118	2911	2.31
13	B	1487	1388	10.05
14	B	1315	1228	57.93
15	B	1150	1074	2.17
16	B	872	814	13.68
17	B	629	587	10.01
18	B	365	340	4.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.689	1.173
C2	-0.311	-0.689	1.173
Br3	-0.311	1.789	-0.292
Br4	0.311	-1.789	-0.292
H5	0.034	1.213	2.084
H6	1.392	0.640	1.097
H7	-0.034	-1.213	2.084
H8	-1.392	-0.640	1.097

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5109	1.9349	2.8785	1.0868	1.0847	2.1361	2.1608
C2	1.5109		2.8785	1.9349	2.1361	2.1608	1.0868	1.0847
Br3	1.9349	2.8785		3.6321	2.4690	2.4795	3.8383	2.9996
Br4	2.8785	1.9349	3.6321		3.8383	2.9996	2.4690	2.4795
H5	1.0868	2.1361	2.4690	3.8383		1.7739	2.4262	2.5373
H6	1.0847	2.1608	2.4795	2.9996	1.7739		2.5373	3.0635
H7	2.1361	1.0868	3.8383	2.4690	2.4262	2.5373		1.7739
H8	2.1608	1.0847	2.9996	2.4795	2.5373	3.0635	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.728	C1	C2	H7	109.549
C1	C2	H8	111.652	C2	C1	Br3	112.728
C2	C1	H5	109.549	C2	C1	H6	111.652
Br3	C1	H5	106.162	Br3	C1	H6	107.004
Br4	C2	H7	106.162	Br4	C2	H8	107.004
H5	C1	H6	109.554	H7	C2	H8	109.554

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

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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