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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	-5218.898488
Energy at 298.15K	-5218.908748
HF Energy	-5218.214544
Nuclear repulsion energy	421.389588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	2982	0.00
2	A_g	1514	1434	0.00
3	A_g	1327	1257	0.00
4	A_g	1087	1029	0.00
5	A_g	723	685	0.00
6	A_g	201	191	0.00
7	A_u	3228	3058	0.19
8	A_u	1134	1075	2.66
9	A_u	766	726	3.04
10	A_u	107	101	4.03
11	B_g	3206	3038	0.00
12	B_g	1313	1244	0.00
13	B_g	973	922	0.00
14	B_u	3154	2988	6.57
15	B_u	1512	1432	6.01
16	B_u	1241	1176	46.98
17	B_u	653	619	47.17
18	B_u	190	180	5.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.578	0.000
C2	-0.490	-0.578	0.000
Br3	-0.490	2.239	0.000
Br4	0.490	-2.239	0.000
H5	1.119	0.565	0.888
H6	1.119	0.565	-0.888
H7	-1.119	-0.565	0.888
H8	-1.119	-0.565	-0.888

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5160	1.9288	2.8177	1.0882	1.0882	2.1647	2.1647
C2	1.5160		2.8177	1.9288	2.1647	2.1647	1.0882	1.0882
Br3	1.9288	2.8177		4.5848	2.4861	2.4861	3.0085	3.0085
Br4	2.8177	1.9288	4.5848		3.0085	3.0085	2.4861	2.4861
H5	1.0882	2.1647	2.4861	3.0085		1.7754	2.5081	3.0729
H6	1.0882	2.1647	2.4861	3.0085	1.7754		3.0729	2.5081
H7	2.1647	1.0882	3.0085	2.4861	2.5081	3.0729		1.7754
H8	2.1647	1.0882	3.0085	2.4861	3.0729	2.5081	1.7754

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

using model chemistry: QCISD/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	109.178	C1	C2	H7	111.398
C1	C2	H8	111.398	C2	C1	Br3	109.178
C2	C1	H5	111.398	C2	C1	H6	111.398
Br3	C1	H5	107.702	Br3	C1	H6	107.702
Br4	C2	H7	107.702	Br4	C2	H8	107.702
H5	C1	H6	109.322	H7	C2	H8	109.322

	hartrees
Energy at 0K	-5218.896558
Energy at 298.15K
HF Energy	-5218.211240
Nuclear repulsion energy	459.111036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3026	0.16
2	A	3135	2970	12.90
3	A	1500	1422	0.12
4	A	1339	1269	17.24
5	A	1221	1157	1.01
6	A	1056	1001	0.44
7	A	941	891	5.49
8	A	600	569	5.86
9	A	234	221	0.87
10	A	87	83	0.21
11	B	3206	3038	1.04
12	B	3127	2963	1.76
13	B	1496	1417	9.87
14	B	1311	1242	46.60
15	B	1149	1089	1.46
16	B	872	826	12.35
17	B	636	603	8.06
18	B	370	351	4.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.694	1.189
C2	-0.306	-0.694	1.189
Br3	-0.306	1.751	-0.296
Br4	0.306	-1.751	-0.296
H5	0.014	1.222	2.098
H6	1.392	0.647	1.133
H7	-0.014	-1.222	2.098
H8	-1.392	-0.647	1.133

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5173	1.9229	2.8608	1.0907	1.0886	2.1448	2.1646
C2	1.5173		2.8608	1.9229	2.1448	2.1646	1.0907	1.0886
Br3	1.9229	2.8608		3.5547	2.4724	2.4790	3.8281	2.9951
Br4	2.8608	1.9229	3.5547		3.8281	2.9951	2.4724	2.4790
H5	1.0907	2.1448	2.4724	3.8281		1.7780	2.4444	2.5300
H6	1.0886	2.1646	2.4790	2.9951	1.7780		2.5300	3.0702
H7	2.1448	1.0907	3.8281	2.4724	2.4444	2.5300		1.7780
H8	2.1646	1.0886	2.9951	2.4790	2.5300	3.0702	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	111.987	C1	C2	H7	109.566
C1	C2	H8	111.265	C2	C1	Br3	111.987
C2	C1	H5	109.566	C2	C1	H6	111.265
Br3	C1	H5	106.989	Br3	C1	H6	107.557
Br4	C2	H7	106.989	Br4	C2	H8	107.557
H5	C1	H6	109.348	H7	C2	H8	109.348

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

using model chemistry: QCISD/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-)