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	hartrees
Energy at 0K	-50.774862
Energy at 298.15K	-50.774925
HF Energy	-50.774862
Nuclear repulsion energy	15.398540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2847	2747	0.00
2	Σ_g	1271	1226	0.00
3	Σ_u	2806	2708	19.52
4	Π_g	581	561	0.00
4	Π_g	581	561	0.00
5	Π_u	627	605	2.04
5	Π_u	627	605	2.04

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	1.927
H4	0.000	0.000	-1.927

	B1	B2	H3	H4
B1		1.5072	1.1734	2.6806
B2	1.5072		2.6806	1.1734
H3	1.1734	2.6806		3.8540
H4	2.6806	1.1734	3.8540

Number	Element	Mulliken
1	B	-0.067
2	B	-0.067
3	H	0.067
4	H	0.067

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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>	21.181
(<r²>)^1/2	4.602