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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	-5223.716771
Energy at 298.15K
HF Energy	-5223.022732
Nuclear repulsion energy	421.268392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3002	0.00
2	A_g	1557	1448	0.00
3	A_g	1372	1276	0.00
4	A_g	1122	1043	0.00
5	A_g	736	684	0.00
6	A_g	203	189	0.00
7	A_u	3311	3078	0.26
8	A_u	1172	1090	3.00
9	A_u	787	732	3.33
10	A_u	109	101	4.73
11	B_g	3289	3058	0.00
12	B_g	1356	1260	0.00
13	B_g	1003	933	0.00
14	B_u	3236	3008	8.00
15	B_u	1553	1444	8.15
16	B_u	1284	1194	63.92
17	B_u	659	613	63.17
18	B_u	191	177	5.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.487	0.573	0.000
C2	-0.487	-0.573	0.000
Br3	-0.487	2.244	0.000
Br4	0.487	-2.244	0.000
H5	1.106	0.572	0.881
H6	1.106	0.572	-0.881
H7	-1.106	-0.572	0.881
H8	-1.106	-0.572	-0.881

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5029	1.9342	2.8167	1.0765	1.0765	2.1497	2.1497
C2	1.5029		2.8167	1.9342	2.1497	2.1497	1.0765	1.0765
Br3	1.9342	2.8167		4.5926	2.4710	2.4710	3.0151	3.0151
Br4	2.8167	1.9342	4.5926		3.0151	3.0151	2.4710	2.4710
H5	1.0765	2.1497	2.4710	3.0151		1.7614	2.4898	3.0499
H6	1.0765	2.1497	2.4710	3.0151	1.7614		3.0499	2.4898
H7	2.1497	1.0765	3.0151	2.4710	2.4898	3.0499		1.7614
H8	2.1497	1.0765	3.0151	2.4710	3.0499	2.4898	1.7614

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

using model chemistry: CISD/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	109.431	C1	C2	H7	111.846
C1	C2	H8	111.846	C2	C1	Br3	109.431
C2	C1	H5	111.846	C2	C1	H6	111.846
Br3	C1	H5	106.833	Br3	C1	H6	106.833
Br4	C2	H7	106.833	Br4	C2	H8	106.833
H5	C1	H6	109.802	H7	C2	H8	109.802

	hartrees
Energy at 0K	-5223.713379
Energy at 298.15K
HF Energy	-5223.018558
Nuclear repulsion energy	455.182532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3044	0.10
2	A	3215	2990	16.60
3	A	1542	1433	0.28
4	A	1388	1290	22.19
5	A	1265	1176	1.27
6	A	1095	1018	0.46
7	A	962	895	7.06
8	A	607	564	8.04
9	A	238	222	1.09
10	A	84	78	0.28
11	B	3286	3055	1.12
12	B	3206	2981	2.58
13	B	1536	1428	10.97
14	B	1358	1263	67.47
15	B	1188	1105	2.10
16	B	900	837	15.62
17	B	644	599	14.11
18	B	376	349	5.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.685	1.162
C2	-0.310	-0.685	1.162
Br3	-0.310	1.791	-0.289
Br4	0.310	-1.791	-0.289
H5	0.037	1.203	2.069
H6	1.383	0.637	1.083
H7	-0.037	-1.203	2.069
H8	-1.383	-0.637	1.083

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5042	1.9264	2.8697	1.0792	1.0770	2.1230	2.1497
C2	1.5042		2.8697	1.9264	2.1230	2.1497	1.0792	1.0770
Br3	1.9264	2.8697		3.6346	2.4548	2.4659	3.8201	2.9884
Br4	2.8697	1.9264	3.6346		3.8201	2.9884	2.4548	2.4659
H5	1.0792	2.1230	2.4548	3.8201		1.7611	2.4062	2.5244
H6	1.0770	2.1497	2.4659	2.9884	1.7611		2.5244	3.0456
H7	2.1230	1.0792	3.8201	2.4548	2.4062	2.5244		1.7611
H8	2.1497	1.0770	2.9884	2.4659	2.5244	3.0456	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.967	C1	C2	H7	109.423
C1	C2	H8	111.715	C2	C1	Br3	112.967
C2	C1	H5	109.423	C2	C1	H6	111.715
Br3	C1	H5	106.060	Br3	C1	H6	106.952
Br4	C2	H7	106.060	Br4	C2	H8	106.952
H5	C1	H6	109.522	H7	C2	H8	109.522

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

using model chemistry: CISD/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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