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	hartrees
Energy at 0K	-5216.007055
Energy at 298.15K
HF Energy	-5216.007055
Nuclear repulsion energy	421.980301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3046	2989	0.00
2	A_g	1432	1405	0.00
3	A_g	1226	1203	0.00
4	A_g	1097	1076	0.00
5	A_g	668	655	0.00
6	A_g	191	187	0.00
7	A_u	3135	3076	0.05
8	A_u	1050	1030	3.80
9	A_u	738	724	6.19
10	A_u	105	103	4.07
11	B_g	3113	3055	0.00
12	B_g	1237	1214	0.00
13	B_g	899	882	0.00
14	B_u	3055	2998	2.66
15	B_u	1423	1396	10.23
16	B_u	1145	1124	37.68
17	B_u	613	601	67.96
18	B_u	173	169	8.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.561	0.000
C2	-0.492	-0.561	0.000
Br3	-0.492	2.232	0.000
Br4	0.492	-2.232	0.000
H5	1.125	0.555	0.899
H6	1.125	0.555	-0.899
H7	-1.125	-0.555	0.899
H8	-1.125	-0.555	-0.899

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4922	1.9395	2.7922	1.0993	1.0993	2.1607	2.1607
C2	1.4922		2.7922	1.9395	2.1607	2.1607	1.0993	1.0993
Br3	1.9395	2.7922		4.5704	2.4973	2.4973	2.9953	2.9953
Br4	2.7922	1.9395	4.5704		2.9953	2.9953	2.4973	2.4973
H5	1.0993	2.1607	2.4973	2.9953		1.7976	2.5093	3.0867
H6	1.0993	2.1607	2.4973	2.9953	1.7976		3.0867	2.5093
H7	2.1607	1.0993	2.9953	2.4973	2.5093	3.0867		1.7976
H8	2.1607	1.0993	2.9953	2.4973	3.0867	2.5093	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.199	C1	C2	H7	112.082
C1	C2	H8	112.082	C2	C1	Br3	108.199
C2	C1	H5	112.082	C2	C1	H6	112.082
Br3	C1	H5	107.274	Br3	C1	H6	107.274
Br4	C2	H7	107.274	Br4	C2	H8	107.274
H5	C1	H6	109.687	H7	C2	H8	109.687

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

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

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	-0.288
2	C	-0.288
3	Br	-0.116
4	Br	-0.116
5	H	0.202
6	H	0.202
7	H	0.202
8	H	0.202

	x	y	z
x	6.877	-1.755	0.000
y	-1.755	12.354	0.000
z	0.000	0.000	6.005

<r²>	413.194
(<r²>)^1/2	20.327

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

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

States and conformations

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