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	hartrees
Energy at 0K	-51.845584
Energy at 298.15K	-51.848444
HF Energy	-51.609122
Nuclear repulsion energy	24.480303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2823	2823	0.16
2	A₁	2098	2098	23.72
3	A₁	1342	1342	3.24
4	A₁	1118	1118	3.56
5	A₁	727	727	3.98
6	A₂	1291	1291	0.00
7	A₂	632	632	0.00
8	B₁	2101	2101	57.92
9	B₁	801	801	1.62
10	B₂	2780	2780	40.45
11	B₂	1372	1372	221.83
12	B₂	503	503	29.29

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.745	-0.117
B2	0.000	-0.745	-0.117
H3	0.908	0.000	0.575
H4	-0.908	0.000	0.575
H5	0.000	1.923	0.008
H6	0.000	-1.923	0.008

	B1	B2	H3	H4	H5	H6
B1		1.4902	1.3629	1.3629	1.1849	2.6714
B2	1.4902		1.3629	1.3629	2.6714	1.1849
H3	1.3629	1.3629		1.8160	2.2012	2.2012
H4	1.3629	1.3629	1.8160		2.2012	2.2012
H5	1.1849	2.6714	2.2012	2.2012		3.8469
H6	2.6714	1.1849	2.2012	2.2012	3.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.860	B1	B2	H4	56.860
B1	B2	H6	173.968	B1	H3	B2	66.280
B1	H4	B2	66.280	B2	B1	H3	56.860
B2	B1	H4	56.860	B2	B1	H5	173.968
H3	B1	H4	83.552	H3	B1	H5	119.364
H3	B2	H4	83.552	H3	B2	H6	119.364
H4	B1	H5	119.364	H4	B2	H6	119.364

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: CCSD=FULL/aug-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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