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	hartrees
Energy at 0K	-53.147078
Energy at 298.15K
HF Energy	-52.835366
Nuclear repulsion energy	32.106137

Atom	x (Å)	y (Å)	z (Å)
B1	0.882	0.000	0.000
B2	-0.882	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.455	1.042	0.000
H6	1.455	-1.042	0.000
H7	-1.455	1.042	0.000
H8	-1.455	-1.042	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7633	1.3153	1.3153	1.1888	1.1888	2.5580	2.5580
B2	1.7633		1.3153	1.3153	2.5580	2.5580	1.1888	1.1888
H3	1.3153	1.3153		1.9522	2.0381	2.0381	2.0381	2.0381
H4	1.3153	1.3153	1.9522		2.0381	2.0381	2.0381	2.0381
H5	1.1888	2.5580	2.0381	2.0381		2.0831	2.9095	3.5783
H6	1.1888	2.5580	2.0381	2.0381	2.0831		3.5783	2.9095
H7	2.5580	1.1888	2.0381	2.0381	2.9095	3.5783		2.0831
H8	2.5580	1.1888	2.0381	2.0381	3.5783	2.9095	2.0831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.178	B1	H4	B2	84.178
H3	B1	H4	95.822	H3	B1	H5	108.852
H3	B1	H6	108.852	H3	B2	H4	95.822
H3	B2	H7	108.852	H3	B2	H8	108.852
H4	B1	H5	108.852	H4	B1	H6	108.852
H4	B2	H7	108.852	H4	B2	H8	108.852
H5	B1	H6	122.357	H7	B2	H8	122.357

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(T)/daug-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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All results from a given calculation for B2H6 (Diborane)

using model chemistry: QCISD(T)/daug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)