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	hartrees
Energy at 0K	-5217.879880
Energy at 298.15K	-5217.890275
HF Energy	-5217.879880
Nuclear repulsion energy	417.854069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3313	2835	0.00
2	A_g	1636	1400	0.00
3	A_g	1448	1240	0.00
4	A_g	1141	977	0.00
5	A_g	730	625	0.00
6	A_g	207	177	0.00
7	A_u	3397	2908	0.30
8	A_u	1233	1055	3.53
9	A_u	824	705	2.75
10	A_u	138	118	6.51
11	B_g	3375	2889	0.00
12	B_g	1418	1214	0.00
13	B_g	1055	903	0.00
14	B_u	3318	2840	11.24
15	B_u	1629	1395	8.72
16	B_u	1358	1162	105.12
17	B_u	640	547	107.05
18	B_u	193	165	7.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.574	0.000
C2	-0.490	-0.574	0.000
Br3	-0.490	2.264	0.000
Br4	0.490	-2.264	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		1.5099	1.9537	2.8382	1.0764	1.0764	2.1596	2.1596
C2	1.5099		2.8382	1.9537	2.1596	2.1596	1.0764	1.0764
Br3	1.9537	2.8382		4.6330	2.4821	2.4821	3.0421	3.0421
Br4	2.8382	1.9537	4.6330		3.0421	3.0421	2.4821	2.4821
H5	1.0764	2.1596	2.4821	3.0421		1.7644	2.5005	3.0603
H6	1.0764	2.1596	2.4821	3.0421	1.7644		3.0603	2.5005
H7	2.1596	1.0764	3.0421	2.4821	2.5005	3.0603		1.7644
H8	2.1596	1.0764	3.0421	2.4821	3.0603	2.5005	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.388	C1	C2	H7	112.148
C1	C2	H8	112.148	C2	C1	Br3	109.388
C2	C1	H5	112.148	C2	C1	H6	112.148
Br3	C1	H5	106.371	Br3	C1	H6	106.371
Br4	C2	H7	106.371	Br4	C2	H8	106.371
H5	C1	H6	110.083	H7	C2	H8	110.083

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

using model chemistry: ROHF/6-31+G**

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	-0.339
2	C	-0.339
3	Br	-0.174
4	Br	-0.174
5	H	0.256
6	H	0.256
7	H	0.256
8	H	0.256

<r²>	424.761
(<r²>)^1/2	20.610

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

using model chemistry: ROHF/6-31+G**

States and conformations

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