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	hartrees
Energy at 0K	-50.699353
Energy at 298.15K	-50.699385
HF Energy	-50.699353
Nuclear repulsion energy	15.377204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2816	2816	0.00
2	Σ_g	1265	1265	0.00
3	Σ_u	2775	2775	24.61
4	Π_g	572	572	0.00
4	Π_g	572	572	0.00
5	Π_u	605	605	0.06
5	Π_u	605	605	0.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.754
B2	0.000	0.000	-0.754
H3	0.000	0.000	1.930
H4	0.000	0.000	-1.930

	B1	B2	H3	H4
B1		1.5084	1.1763	2.6847
B2	1.5084		2.6847	1.1763
H3	1.1763	2.6847		3.8610
H4	2.6847	1.1763	3.8610

Number	Element	Mulliken
1	B	-0.209
2	B	-0.209
3	H	0.209
4	H	0.209

All results from a given calculation for HBBH (Diborane(2))

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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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<r²>	21.576
(<r²>)^1/2	4.645