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	hartrees
Energy at 0K	-53.145069
Energy at 298.15K
HF Energy	-52.836123
Nuclear repulsion energy	32.115337

Atom	x (Å)	y (Å)	z (Å)
B1	0.881	0.000	0.000
B2	-0.881	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.455	1.041	0.000
H6	1.455	-1.041	0.000
H7	-1.455	1.041	0.000
H8	-1.455	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7625	1.3146	1.3146	1.1885	1.1885	2.5578	2.5578
B2	1.7625		1.3146	1.3146	2.5578	2.5578	1.1885	1.1885
H3	1.3146	1.3146		1.9509	2.0377	2.0377	2.0377	2.0377
H4	1.3146	1.3146	1.9509		2.0377	2.0377	2.0377	2.0377
H5	1.1885	2.5578	2.0377	2.0377		2.0813	2.9105	3.5781
H6	1.1885	2.5578	2.0377	2.0377	2.0813		3.5781	2.9105
H7	2.5578	1.1885	2.0377	2.0377	2.9105	3.5781		2.0813
H8	2.5578	1.1885	2.0377	2.0377	3.5781	2.9105	2.0813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.192	B1	H4	B2	84.192
H3	B1	H4	95.808	H3	B1	H5	108.892
H3	B1	H6	108.892	H3	B2	H4	95.808
H3	B2	H7	108.892	H3	B2	H8	108.892
H4	B1	H5	108.892	H4	B1	H6	108.892
H4	B2	H7	108.892	H4	B2	H8	108.892
H5	B1	H6	122.239	H7	B2	H8	122.239

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(TQ)/Def2TZVPP

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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All results from a given calculation for B2H6 (Diborane)

using model chemistry: QCISD(TQ)/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)