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	hartrees
Energy at 0K	-5197.748034
Energy at 298.15K	-5197.758350
HF Energy	-5197.748034
Nuclear repulsion energy	411.170557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3312	3004	0.00
2	A_g	1640	1487	0.00
3	A_g	1429	1296	0.00
4	A_g	1097	995	0.00
5	A_g	718	651	0.00
6	A_g	199	180	0.00
7	A_u	3399	3083	0.48
8	A_u	1240	1124	1.60
9	A_u	826	749	7.83
10	A_u	107	97	5.79
11	B_g	3376	3062	0.00
12	B_g	1438	1304	0.00
13	B_g	1014	920	0.00
14	B_u	3320	3011	7.08
15	B_u	1637	1485	20.60
16	B_u	1363	1236	81.37
17	B_u	633	574	91.66
18	B_u	193	175	6.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.498	0.567	0.000
C2	-0.498	-0.567	0.000
Br3	-0.498	2.304	0.000
Br4	0.498	-2.304	0.000
H5	1.108	0.573	0.884
H6	1.108	0.573	-0.884
H7	-1.108	-0.573	0.884
H8	-1.108	-0.573	-0.884

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5095	2.0020	2.8705	1.0744	1.0744	2.1590	2.1590
C2	1.5095		2.8705	2.0020	2.1590	2.1590	1.0744	1.0744
Br3	2.0020	2.8705		4.7136	2.5215	2.5215	3.0705	3.0705
Br4	2.8705	2.0020	4.7136		3.0705	3.0705	2.5215	2.5215
H5	1.0744	2.1590	2.5215	3.0705		1.7689	2.4949	3.0583
H6	1.0744	2.1590	2.5215	3.0705	1.7689		3.0583	2.4949
H7	2.1590	1.0744	3.0705	2.5215	2.4949	3.0583		1.7689
H8	2.1590	1.0744	3.0705	2.5215	3.0583	2.4949	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.858	C1	C2	H7	112.258
C1	C2	H8	112.258	C2	C1	Br3	108.858
C2	C1	H5	112.258	C2	C1	H6	112.258
Br3	C1	H5	106.132	Br3	C1	H6	106.132
Br4	C2	H7	106.132	Br4	C2	H8	106.132
H5	C1	H6	110.807	H7	C2	H8	110.807

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

using model chemistry: ROHF/3-21G

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	-0.613
2	C	-0.613
3	Br	0.027
4	Br	0.027
5	H	0.293
6	H	0.293
7	H	0.293
8	H	0.293

<r²>	437.690
(<r²>)^1/2	20.921

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

using model chemistry: ROHF/3-21G

States and conformations

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