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	hartrees
Energy at 0K	-5222.822466
Energy at 298.15K	-5222.832804
HF Energy	-5222.822466
Nuclear repulsion energy	417.029466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3292	2817	0.00
2	A_g	1628	1393	0.00
3	A_g	1438	1230	0.00
4	A_g	1131	968	0.00
5	A_g	725	620	0.00
6	A_g	203	174	0.00
7	A_u	3376	2888	4.40
8	A_u	1224	1047	4.92
9	A_u	816	698	4.16
10	A_u	111	95	6.03
11	B_g	3353	2869	0.00
12	B_g	1413	1209	0.00
13	B_g	1046	895	0.00
14	B_u	3298	2822	18.08
15	B_u	1620	1386	8.54
16	B_u	1346	1152	105.74
17	B_u	634	542	106.43
18	B_u	197	168	7.53

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	1.107	0.581	0.882
H6	1.107	0.581	-0.882
H7	-1.107	-0.581	0.882
H8	-1.107	-0.581	-0.882

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5103	1.9588	2.8431	1.0758	1.0758	2.1600	2.1600
C2	1.5103		2.8431	1.9588	2.1600	2.1600	1.0758	1.0758
Br3	1.9588	2.8431		4.6433	2.4859	2.4859	3.0468	3.0468
Br4	2.8431	1.9588	4.6433		3.0468	3.0468	2.4859	2.4859
H5	1.0758	2.1600	2.4859	3.0468		1.7631	2.5013	3.0603
H6	1.0758	2.1600	2.4859	3.0468	1.7631		3.0603	2.5013
H7	2.1600	1.0758	3.0468	2.4859	2.5013	3.0603		1.7631
H8	2.1600	1.0758	3.0468	2.4859	3.0603	2.5013	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.401	C1	C2	H7	112.191
C1	C2	H8	112.191	C2	C1	Br3	109.401
C2	C1	H5	112.191	C2	C1	H6	112.191
Br3	C1	H5	106.333	Br3	C1	H6	106.333
Br4	C2	H7	106.333	Br4	C2	H8	106.333
H5	C1	H6	110.053	H7	C2	H8	110.053

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	-0.473
2	C	-0.473
3	Br	-0.085
4	Br	-0.085
5	H	0.279
6	H	0.279
7	H	0.279
8	H	0.279

<r²>	426.268
(<r²>)^1/2	20.646

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-)