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	hartrees
Energy at 0K	-53.184304
Energy at 298.15K
HF Energy	-52.836046
Nuclear repulsion energy	32.244721

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.451	1.037	0.000
H6	1.451	-1.037	0.000
H7	-1.451	1.037	0.000
H8	-1.451	-1.037	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7544	1.3090	1.3090	1.1846	1.1846	2.5481	2.5481
B2	1.7544		1.3090	1.3090	2.5481	2.5481	1.1846	1.1846
H3	1.3090	1.3090		1.9432	2.0304	2.0304	2.0304	2.0304
H4	1.3090	1.3090	1.9432		2.0304	2.0304	2.0304	2.0304
H5	1.1846	2.5481	2.0304	2.0304		2.0732	2.9010	3.5657
H6	1.1846	2.5481	2.0304	2.0304	2.0732		3.5657	2.9010
H7	2.5481	1.1846	2.0304	2.0304	2.9010	3.5657		2.0732
H8	2.5481	1.1846	2.0304	2.0304	3.5657	2.9010	2.0732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.153	B1	H4	B2	84.153
H3	B1	H4	95.847	H3	B1	H5	108.925
H3	B1	H6	108.925	H3	B2	H4	95.847
H3	B2	H7	108.925	H3	B2	H8	108.925
H4	B1	H5	108.925	H4	B1	H6	108.925
H4	B2	H7	108.925	H4	B2	H8	108.925
H5	B1	H6	122.108	H7	B2	H8	122.108

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(TQ)=FULL/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)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)