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	hartrees
Energy at 0K	-51.610183
Energy at 298.15K	-51.613099
HF Energy	-51.610183
Nuclear repulsion energy	24.818847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2941	2659	0.34
2	A₁	2157	1951	60.90
3	A₁	1424	1288	6.48
4	A₁	1231	1113	13.78
5	A₁	790	714	5.04
6	A₂	1289	1166	0.00
7	A₂	579	524	0.00
8	B₁	2162	1955	120.84
9	B₁	856	774	1.85
10	B₂	2900	2622	74.02
11	B₂	1418	1282	303.06
12	B₂	559	506	75.15

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.112
B2	0.000	-0.730	-0.112
H3	0.905	0.000	0.583
H4	-0.905	0.000	0.583
H5	0.000	1.896	-0.023
H6	0.000	-1.896	-0.023

	B1	B2	H3	H4	H5	H6
B1		1.4597	1.3542	1.3542	1.1693	2.6271
B2	1.4597		1.3542	1.3542	2.6271	1.1693
H3	1.3542	1.3542		1.8092	2.1860	2.1860
H4	1.3542	1.3542	1.8092		2.1860	2.1860
H5	1.1693	2.6271	2.1860	2.1860		3.7915
H6	2.6271	1.1693	2.1860	2.1860	3.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.387	B1	B2	H4	57.387
B1	B2	H6	175.609	B1	H3	B2	65.226
B1	H4	B2	65.226	B2	B1	H3	57.387
B2	B1	H4	57.387	B2	B1	H5	175.609
H3	B1	H4	83.829	H3	B1	H5	119.874
H3	B2	H4	83.829	H3	B2	H6	119.874
H4	B1	H5	119.874	H4	B2	H6	119.874

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: HF/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.022
2	B	-0.022
3	H	-0.008
4	H	-0.008
5	H	0.030
6	H	0.030

	x	y	z	Total
	0.000	0.000	0.831	0.831
CHELPG
AIM
ESP

<r²>	24.468
(<r²>)^1/2	4.947