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	hartrees
Energy at 0K	-5216.001884
Energy at 298.15K
HF Energy	-5216.001884
Nuclear repulsion energy	421.707542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3052	2995	0.00
2	A_g	1448	1421	0.00
3	A_g	1239	1216	0.00
4	A_g	1100	1080	0.00
5	A_g	668	655	0.00
6	A_g	191	188	0.00
7	A_u	3138	3079	0.00
8	A_u	1060	1040	3.98
9	A_u	743	729	6.39
10	A_u	107	105	4.11
11	B_g	3115	3057	0.00
12	B_g	1250	1227	0.00
13	B_g	907	890	0.00
14	B_u	3061	3004	2.93
15	B_u	1441	1414	10.69
16	B_u	1159	1137	39.16
17	B_u	612	600	69.22
18	B_u	176	172	8.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.561	0.000
C2	-0.493	-0.561	0.000
Br3	-0.493	2.233	0.000
Br4	0.493	-2.233	0.000
H5	1.126	0.555	0.899
H6	1.126	0.555	-0.899
H7	-1.126	-0.555	0.899
H8	-1.126	-0.555	-0.899

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4930	1.9409	2.7938	1.0997	1.0997	2.1618	2.1618
C2	1.4930		2.7938	1.9409	2.1618	2.1618	1.0997	1.0997
Br3	1.9409	2.7938		4.5734	2.4989	2.4989	2.9970	2.9970
Br4	2.7938	1.9409	4.5734		2.9970	2.9970	2.4989	2.4989
H5	1.0997	2.1618	2.4989	2.9970		1.7980	2.5108	3.0881
H6	1.0997	2.1618	2.4989	2.9970	1.7980		3.0881	2.5108
H7	2.1618	1.0997	2.9970	2.4989	2.5108	3.0881		1.7980
H8	2.1618	1.0997	2.9970	2.4989	3.0881	2.5108	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.192	C1	C2	H7	112.092
C1	C2	H8	112.092	C2	C1	Br3	108.192
C2	C1	H5	112.092	C2	C1	H6	112.092
Br3	C1	H5	107.280	Br3	C1	H6	107.280
Br4	C2	H7	107.280	Br4	C2	H8	107.280
H5	C1	H6	109.661	H7	C2	H8	109.661

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	-0.363
2	C	-0.363
3	Br	-0.109
4	Br	-0.109
5	H	0.236
6	H	0.236
7	H	0.236
8	H	0.236

	x	y	z
x	6.841	-1.757	0.000
y	-1.757	12.320	0.000
z	0.000	0.000	5.972

<r²>	413.698
(<r²>)^1/2	20.340

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-)