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	hartrees
Energy at 0K	-5222.828329
Energy at 298.15K	-5222.838670
HF Energy	-5222.828329
Nuclear repulsion energy	416.997794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	2986	0.00
2	A_g	1616	1475	0.00
3	A_g	1426	1301	0.00
4	A_g	1129	1030	0.00
5	A_g	725	662	0.00
6	A_g	203	186	0.00
7	A_u	3356	3063	2.23
8	A_u	1211	1106	4.18
9	A_u	814	743	3.97
10	A_u	111	101	5.96
11	B_g	3334	3043	0.00
12	B_g	1400	1277	0.00
13	B_g	1039	948	0.00
14	B_u	3277	2991	13.87
15	B_u	1605	1465	8.16
16	B_u	1335	1218	102.03
17	B_u	634	578	105.23
18	B_u	197	179	7.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.574	0.000
C2	-0.491	-0.574	0.000
Br3	-0.491	2.269	0.000
Br4	0.491	-2.269	0.000
H5	1.106	0.582	0.884
H6	1.106	0.582	-0.884
H7	-1.106	-0.582	0.884
H8	-1.106	-0.582	-0.884

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5109	1.9585	2.8439	1.0768	1.0768	2.1605	2.1605
C2	1.5109		2.8439	1.9585	2.1605	2.1605	1.0768	1.0768
Br3	1.9585	2.8439		4.6437	2.4852	2.4852	3.0481	3.0481
Br4	2.8439	1.9585	4.6437		3.0481	3.0481	2.4852	2.4852
H5	1.0768	2.1605	2.4852	3.0481		1.7671	2.4997	3.0613
H6	1.0768	2.1605	2.4852	3.0481	1.7671		3.0613	2.4997
H7	2.1605	1.0768	3.0481	2.4852	2.4997	3.0613		1.7671
H8	2.1605	1.0768	3.0481	2.4852	3.0613	2.4997	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.437	C1	C2	H7	112.125
C1	C2	H8	112.125	C2	C1	Br3	109.437
C2	C1	H5	112.125	C2	C1	H6	112.125
Br3	C1	H5	106.266	Br3	C1	H6	106.266
Br4	C2	H7	106.266	Br4	C2	H8	106.266
H5	C1	H6	110.281	H7	C2	H8	110.281

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

using model chemistry: ROHF/6-311G**

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	-0.229
2	C	-0.229
3	Br	-0.106
4	Br	-0.106
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168

<r²>	426.307
(<r²>)^1/2	20.647

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

using model chemistry: ROHF/6-311G**

States and conformations

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