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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	-5217.817412
Energy at 298.15K	-5217.827607
HF Energy	-5217.558906
Nuclear repulsion energy	409.552032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	2984	0.00
2	A_g	1567	1465	0.00
3	A_g	1373	1284	0.00
4	A_g	1114	1042	0.00
5	A_g	677	634	0.00
6	A_g	190	178	0.00
7	A_u	3278	3066	3.61
8	A_u	1158	1083	2.74
9	A_u	786	735	5.61
10	A_u	106	99	5.43
11	B_g	3257	3046	0.00
12	B_g	1364	1275	0.00
13	B_g	971	908	0.00
14	B_u	3194	2987	8.59
15	B_u	1562	1461	12.71
16	B_u	1294	1210	59.11
17	B_u	592	553	61.40
18	B_u	184	172	6.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.503	0.565	0.000
C2	-0.503	-0.565	0.000
Br3	-0.503	2.309	0.000
Br4	0.503	-2.309	0.000
H5	1.121	0.574	0.896
H6	1.121	0.574	-0.896
H7	-1.121	-0.574	0.896
H8	-1.121	-0.574	-0.896

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5134	2.0134	2.8738	1.0881	1.0881	2.1766	2.1766
C2	1.5134		2.8738	2.0134	2.1766	2.1766	1.0881	1.0881
Br3	2.0134	2.8738		4.7260	2.5401	2.5401	3.0809	3.0809
Br4	2.8738	2.0134	4.7260		3.0809	3.0809	2.5401	2.5401
H5	1.0881	2.1766	2.5401	3.0809		1.7911	2.5188	3.0907
H6	1.0881	2.1766	2.5401	3.0809	1.7911		3.0907	2.5188
H7	2.1766	1.0881	3.0809	2.5401	2.5188	3.0907		1.7911
H8	2.1766	1.0881	3.0809	2.5401	3.0907	2.5188	1.7911

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

using model chemistry: CID/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	108.310	C1	C2	H7	112.555
C1	C2	H8	112.555	C2	C1	Br3	108.310
C2	C1	H5	112.555	C2	C1	H6	112.555
Br3	C1	H5	106.090	Br3	C1	H6	106.090
Br4	C2	H7	106.090	Br4	C2	H8	106.090
H5	C1	H6	110.785	H7	C2	H8	110.785

	hartrees
Energy at 0K	-5217.813395
Energy at 298.15K
HF Energy	-5217.554165
Nuclear repulsion energy	446.469702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3029	0.25
2	A	3173	2967	15.23
3	A	1551	1451	0.18
4	A	1386	1296	23.40
5	A	1247	1166	1.62
6	A	1091	1020	1.19
7	A	946	885	7.52
8	A	545	510	10.16
9	A	231	216	1.18
10	A	77	72	0.31
11	B	3251	3040	3.25
12	B	3162	2957	2.88
13	B	1548	1448	13.31
14	B	1366	1278	56.17
15	B	1177	1101	2.09
16	B	883	826	18.25
17	B	585	547	13.39
18	B	361	338	6.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.687	1.231
C2	-0.320	-0.687	1.231
Br3	-0.320	1.803	-0.304
Br4	0.320	-1.803	-0.304
H5	0.037	1.241	2.127
H6	1.404	0.640	1.139
H7	-0.037	-1.241	2.127
H8	-1.404	-0.640	1.139

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5156	2.0030	2.9247	1.0911	1.0887	2.1559	2.1776
C2	1.5156		2.9247	2.0030	2.1559	2.1776	1.0911	1.0887
Br3	2.0030	2.9247		3.6617	2.5205	2.5312	3.9059	3.0369
Br4	2.9247	2.0030	3.6617		3.9059	3.0369	2.5205	2.5312
H5	1.0911	2.1559	2.5205	3.9059		1.7908	2.4837	2.5675
H6	1.0887	2.1776	2.5312	3.0369	1.7908		2.5675	3.0860
H7	2.1559	1.0911	3.9059	2.5205	2.4837	2.5675		1.7908
H8	2.1776	1.0887	3.0369	2.5312	2.5675	3.0860	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.699	C1	C2	H7	110.539
C1	C2	H8	112.445	C2	C1	Br3	111.699
C2	C1	H5	110.539	C2	C1	H6	112.445
Br3	C1	H5	105.258	Br3	C1	H6	106.106
Br4	C2	H7	105.258	Br4	C2	H8	106.106
H5	C1	H6	110.479	H7	C2	H8	110.479

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

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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