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	hartrees
Energy at 0K	-53.176500
Energy at 298.15K
HF Energy	-52.835252
Nuclear repulsion energy	32.285055

Atom	x (Å)	y (Å)	z (Å)
B1	0.876	0.000	0.000
B2	-0.876	0.000	0.000
H3	0.000	0.000	0.971
H4	0.000	0.000	-0.971
H5	1.448	1.036	0.000
H6	1.448	-1.036	0.000
H7	-1.448	1.036	0.000
H8	-1.448	-1.036	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7514	1.3077	1.3077	1.1833	1.1833	2.5441	2.5441
B2	1.7514		1.3077	1.3077	2.5441	2.5441	1.1833	1.1833
H3	1.3077	1.3077		1.9423	2.0279	2.0279	2.0279	2.0279
H4	1.3077	1.3077	1.9423		2.0279	2.0279	2.0279	2.0279
H5	1.1833	2.5441	2.0279	2.0279		2.0714	2.8960	3.5606
H6	1.1833	2.5441	2.0279	2.0279	2.0714		3.5606	2.8960
H7	2.5441	1.1833	2.0279	2.0279	2.8960	3.5606		2.0714
H8	2.5441	1.1833	2.0279	2.0279	3.5606	2.8960	2.0714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.083	B1	H4	B2	84.083
H3	B1	H4	95.917	H3	B1	H5	108.899
H3	B1	H6	108.899	H3	B2	H4	95.917
H3	B2	H7	108.899	H3	B2	H8	108.899
H4	B1	H5	108.899	H4	B1	H6	108.899
H4	B2	H7	108.899	H4	B2	H8	108.899
H5	B1	H6	122.150	H7	B2	H8	122.150

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD=FULL/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: CCSD=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)