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	hartrees
Energy at 0K	-50.786133
Energy at 298.15K	-50.786147
HF Energy	-50.786133
Nuclear repulsion energy	15.236881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2817	2817	0.00
2	Σ_g	1250	1250	0.00
3	Σ_u	2773	2773	34.39
4	Π_g	554	554	0.00
4	Π_g	554	554	0.00
5	Π_u	606	606	0.03
5	Π_u	606	606	0.03

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.763
B2	0.000	0.000	-0.763
H3	0.000	0.000	1.946
H4	0.000	0.000	-1.946

	B1	B2	H3	H4
B1		1.5252	1.1831	2.7083
B2	1.5252		2.7083	1.1831
H3	1.1831	2.7083		3.8913
H4	2.7083	1.1831	3.8913

Number	Element	Mulliken
1	B	-0.287
2	B	-0.287
3	H	0.287
4	H	0.287

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

using model chemistry: TPSSh/daug-cc-pVDZ

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>	21.819
(<r²>)^1/2	4.671