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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	-5218.374215
Energy at 298.15K	-5218.384411
HF Energy	-5217.846768
Nuclear repulsion energy	415.364453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	2979	0.00
2	A_g	1541	1455	0.00
3	A_g	1336	1261	0.00
4	A_g	1103	1042	0.00
5	A_g	694	656	0.00
6	A_g	195	184	0.00
7	A_u	3237	3057	0.93
8	A_u	1132	1069	3.19
9	A_u	771	728	3.73
10	A_u	106	100	4.93
11	B_g	3218	3038	0.00
12	B_g	1324	1250	0.00
13	B_g	970	916	0.00
14	B_u	3159	2983	6.55
15	B_u	1533	1448	7.27
16	B_u	1246	1176	57.89
17	B_u	613	579	58.02
18	B_u	187	176	6.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.571	0.000
C2	-0.496	-0.571	0.000
Br3	-0.496	2.274	0.000
Br4	0.496	-2.274	0.000
H5	1.120	0.572	0.894
H6	1.120	0.572	-0.894
H7	-1.120	-0.572	0.894
H8	-1.120	-0.572	-0.894

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5130	1.9712	2.8450	1.0903	1.0903	2.1721	2.1721
C2	1.5130		2.8450	1.9712	2.1721	2.1721	1.0903	1.0903
Br3	1.9712	2.8450		4.6552	2.5119	2.5119	3.0476	3.0476
Br4	2.8450	1.9712	4.6552		3.0476	3.0476	2.5119	2.5119
H5	1.0903	2.1721	2.5119	3.0476		1.7886	2.5150	3.0862
H6	1.0903	2.1721	2.5119	3.0476	1.7886		3.0862	2.5150
H7	2.1721	1.0903	3.0476	2.5119	2.5150	3.0862		1.7886
H8	2.1721	1.0903	3.0476	2.5119	3.0862	2.5150	1.7886

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

using model chemistry: CCSD/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	108.772	C1	C2	H7	112.079
C1	C2	H8	112.079	C2	C1	Br3	108.772
C2	C1	H5	112.079	C2	C1	H6	112.079
Br3	C1	H5	106.698	Br3	C1	H6	106.698
Br4	C2	H7	106.698	Br4	C2	H8	106.698
H5	C1	H6	110.213	H7	C2	H8	110.213

	hartrees
Energy at 0K	-5218.371984
Energy at 298.15K
HF Energy	-5217.843369
Nuclear repulsion energy	453.703951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3022	0.10
2	A	3136	2961	14.93
3	A	1525	1440	0.08
4	A	1352	1277	24.44
5	A	1230	1162	1.80
6	A	1066	1006	0.20
7	A	942	889	5.95
8	A	571	539	8.76
9	A	234	221	1.05
10	A	91	85	0.23
11	B	3211	3032	1.70
12	B	3128	2953	1.84
13	B	1517	1432	10.18
14	B	1324	1250	55.78
15	B	1151	1087	2.37
16	B	873	824	13.86
17	B	606	572	10.20
18	B	366	346	6.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.691	1.215
C2	-0.310	-0.691	1.215
Br3	-0.310	1.769	-0.302
Br4	0.310	-1.769	-0.302
H5	0.015	1.236	2.116
H6	1.398	0.648	1.144
H7	-0.015	-1.236	2.116
H8	-1.398	-0.648	1.144

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5143	1.9613	2.8896	1.0936	1.0909	2.1516	2.1709
C2	1.5143		2.8896	1.9613	2.1516	2.1709	1.0936	1.0909
Br3	1.9613	2.8896		3.5912	2.4973	2.5025	3.8678	3.0188
Br4	2.8896	1.9613	3.5912		3.8678	3.0188	2.4973	2.5025
H5	1.0936	2.1516	2.4973	3.8678		1.7893	2.4717	2.5475
H6	1.0909	2.1709	2.5025	3.0188	1.7893		2.5475	3.0810
H7	2.1516	1.0936	3.8678	2.4973	2.4717	2.5475		1.7893
H8	2.1709	1.0909	3.0188	2.5025	2.5475	3.0810	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.842	C1	C2	H7	110.145
C1	C2	H8	111.856	C2	C1	Br3	111.842
C2	C1	H5	110.145	C2	C1	H6	111.856
Br3	C1	H5	106.157	Br3	C1	H6	106.643
Br4	C2	H7	106.157	Br4	C2	H8	106.643
H5	C1	H6	109.991	H7	C2	H8	109.991

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

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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