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	hartrees
Energy at 0K	-5222.844174
Energy at 298.15K	-5222.854501
HF Energy	-5222.844174
Nuclear repulsion energy	416.541494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3284	2827	0.00
2	A_g	1598	1376	0.00
3	A_g	1404	1208	0.00
4	A_g	1136	978	0.00
5	A_g	719	619	0.00
6	A_g	203	175	0.00
7	A_u	3374	2904	0.77
8	A_u	1191	1025	3.12
9	A_u	810	697	3.81
10	A_u	111	96	5.67
11	B_g	3353	2886	0.00
12	B_g	1383	1190	0.00
13	B_g	1023	880	0.00
14	B_u	3287	2829	11.96
15	B_u	1584	1363	8.64
16	B_u	1309	1127	91.13
17	B_u	630	542	103.22
18	B_u	197	169	6.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.574	0.000
C2	-0.491	-0.574	0.000
Br3	-0.491	2.271	0.000
Br4	0.491	-2.271	0.000
H5	1.112	0.581	0.889
H6	1.112	0.581	-0.889
H7	-1.112	-0.581	0.889
H8	-1.112	-0.581	-0.889

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5103	1.9609	2.8444	1.0843	1.0843	2.1664	2.1664
C2	1.5103		2.8444	1.9609	2.1664	2.1664	1.0843	1.0843
Br3	1.9609	2.8444		4.6465	2.4929	2.4929	3.0511	3.0511
Br4	2.8444	1.9609	4.6465		3.0511	3.0511	2.4929	2.4929
H5	1.0843	2.1664	2.4929	3.0511		1.7780	2.5091	3.0752
H6	1.0843	2.1664	2.4929	3.0511	1.7780		3.0752	2.5091
H7	2.1664	1.0843	3.0511	2.4929	2.5091	3.0752		1.7780
H8	2.1664	1.0843	3.0511	2.4929	3.0752	2.5091	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.369	C1	C2	H7	112.183
C1	C2	H8	112.183	C2	C1	Br3	109.369
C2	C1	H5	112.183	C2	C1	H6	112.183
Br3	C1	H5	106.305	Br3	C1	H6	106.305
Br4	C2	H7	106.305	Br4	C2	H8	106.305
H5	C1	H6	110.153	H7	C2	H8	110.153

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

using model chemistry: ROHF/cc-pVDZ

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	-0.075
2	C	-0.075
3	Br	-0.134
4	Br	-0.134
5	H	0.105
6	H	0.105
7	H	0.105
8	H	0.105

<r²>	426.561
(<r²>)^1/2	20.653

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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