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	hartrees
Energy at 0K	-50.793173
Energy at 298.15K	-50.793220
HF Energy	-50.793173
Nuclear repulsion energy	15.428387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2829	2741	0.00
2	Σ_g	1262	1223	0.00
3	Σ_u	2791	2704	27.60
4	Π_g	582	564	0.00
4	Π_g	582	564	0.00
5	Π_u	608	589	0.16
5	Π_u	608	589	0.16

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.752
B2	0.000	0.000	-0.752
H3	0.000	0.000	1.923
H4	0.000	0.000	-1.923

	B1	B2	H3	H4
B1		1.5050	1.1702	2.6752
B2	1.5050		2.6752	1.1702
H3	1.1702	2.6752		3.8454
H4	2.6752	1.1702	3.8454

Number	Element	Mulliken
1	B	0.256
2	B	0.256
3	H	-0.256
4	H	-0.256

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

using model chemistry: B3LYP/aug-cc-pVQZ

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>	21.553
(<r²>)^1/2	4.643