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	hartrees
Energy at 0K	-5223.023062
Energy at 298.15K	-5223.033403
HF Energy	-5223.023062
Nuclear repulsion energy	417.591047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3263	2940	0.00
2	A_g	1615	1455	0.00
3	A_g	1418	1278	0.00
4	A_g	1127	1015	0.00
5	A_g	725	653	0.00
6	A_g	203	183	0.00
7	A_u	3346	3015	0.96
8	A_u	1205	1086	2.70
9	A_u	813	732	3.21
10	A_u	109	99	5.93
11	B_g	3322	2993	0.00
12	B_g	1398	1259	0.00
13	B_g	1035	933	0.00
14	B_u	3270	2946	12.41
15	B_u	1608	1449	8.77
16	B_u	1328	1196	89.33
17	B_u	636	573	99.07
18	B_u	196	177	7.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.573	0.000
C2	-0.490	-0.573	0.000
Br3	-0.490	2.266	0.000
Br4	0.490	-2.266	0.000
H5	1.105	0.581	0.881
H6	1.105	0.581	-0.881
H7	-1.105	-0.581	0.881
H8	-1.105	-0.581	-0.881

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5079	1.9559	2.8396	1.0748	1.0748	2.1567	2.1567
C2	1.5079		2.8396	1.9559	2.1567	2.1567	1.0748	1.0748
Br3	1.9559	2.8396		4.6373	2.4819	2.4819	3.0433	3.0433
Br4	2.8396	1.9559	4.6373		3.0433	3.0433	2.4819	2.4819
H5	1.0748	2.1567	2.4819	3.0433		1.7628	2.4963	3.0560
H6	1.0748	2.1567	2.4819	3.0433	1.7628		3.0560	2.4963
H7	2.1567	1.0748	3.0433	2.4819	2.4963	3.0560		1.7628
H8	2.1567	1.0748	3.0433	2.4819	3.0560	2.4963	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.450	C1	C2	H7	112.152
C1	C2	H8	112.152	C2	C1	Br3	109.450
C2	C1	H5	112.152	C2	C1	H6	112.152
Br3	C1	H5	106.285	Br3	C1	H6	106.285
Br4	C2	H7	106.285	Br4	C2	H8	106.285
H5	C1	H6	110.176	H7	C2	H8	110.176

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

using model chemistry: ROHF/cc-pVTZ

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	-0.117
2	C	-0.117
3	Br	-0.176
4	Br	-0.176
5	H	0.147
6	H	0.147
7	H	0.147
8	H	0.147

<r²>	425.122
(<r²>)^1/2	20.618

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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