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	hartrees
Energy at 0K	-5216.042446
Energy at 298.15K
HF Energy	-5216.042446
Nuclear repulsion energy	422.005316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3039	2994	0.00
2	A_g	1426	1405	0.00
3	A_g	1243	1225	0.00
4	A_g	1097	1081	0.00
5	A_g	674	664	0.00
6	A_g	193	190	0.00
7	A_u	3126	3079	0.70
8	A_u	1070	1053	5.08
9	A_u	749	738	5.58
10	A_u	133	131	4.13
11	B_g	3103	3056	0.00
12	B_g	1240	1221	0.00
13	B_g	923	909	0.00
14	B_u	3049	3003	2.47
15	B_u	1419	1398	11.77
16	B_u	1163	1146	42.46
17	B_u	616	607	68.28
18	B_u	168	166	7.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.564	0.000
C2	-0.488	-0.564	0.000
Br3	-0.488	2.234	0.000
Br4	0.488	-2.234	0.000
H5	1.124	0.561	0.898
H6	1.124	0.561	-0.898
H7	-1.124	-0.561	0.898
H8	-1.124	-0.561	-0.898

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4921	1.9348	2.7978	1.1000	1.1000	2.1611	2.1611
C2	1.4921		2.7978	1.9348	2.1611	2.1611	1.1000	1.1000
Br3	1.9348	2.7978		4.5734	2.4909	2.4909	3.0034	3.0034
Br4	2.7978	1.9348	4.5734		3.0034	3.0034	2.4909	2.4909
H5	1.1000	2.1611	2.4909	3.0034		1.7964	2.5114	3.0877
H6	1.1000	2.1611	2.4909	3.0034	1.7964		3.0877	2.5114
H7	2.1611	1.1000	3.0034	2.4909	2.5114	3.0877		1.7964
H8	2.1611	1.1000	3.0034	2.4909	3.0877	2.5114	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.774	C1	C2	H7	112.075
C1	C2	H8	112.075	C2	C1	Br3	108.774
C2	C1	H5	112.075	C2	C1	H6	112.075
Br3	C1	H5	107.096	Br3	C1	H6	107.096
Br4	C2	H7	107.096	Br4	C2	H8	107.096
H5	C1	H6	109.477	H7	C2	H8	109.477

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

using model chemistry: LSDA/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.379
2	C	-0.379
3	Br	-0.095
4	Br	-0.095
5	H	0.237
6	H	0.237
7	H	0.237
8	H	0.237

	x	y	z
x	8.268	-1.686	0.000
y	-1.686	13.826	0.000
z	0.000	0.000	7.459

<r²>	414.483
(<r²>)^1/2	20.359

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

using model chemistry: LSDA/6-31+G**

States and conformations

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