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	hartrees
Energy at 0K	-52.052897
Energy at 298.15K	-52.055773
HF Energy	-52.052897
Nuclear repulsion energy	24.723375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2825	2721	0.04
2	A₁	2089	2012	26.91
3	A₁	1352	1302	3.42
4	A₁	1168	1125	6.32
5	A₁	741	714	2.75
6	A₂	1243	1197	0.00
7	A₂	631	607	0.00
8	B₁	2086	2009	67.53
9	B₁	804	775	2.18
10	B₂	2784	2682	44.50
11	B₂	1313	1264	198.43
12	B₂	534	514	41.44

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.120
B2	0.000	-0.733	-0.120
H3	0.900	0.000	0.588
H4	-0.900	0.000	0.588
H5	0.000	1.900	0.011
H6	0.000	-1.900	0.011

	B1	B2	H3	H4	H5	H6
B1		1.4665	1.3598	1.3598	1.1739	2.6363
B2	1.4665		1.3598	1.3598	2.6363	1.1739
H3	1.3598	1.3598		1.7999	2.1799	2.1799
H4	1.3598	1.3598	1.7999		2.1799	2.1799
H5	1.1739	2.6363	2.1799	2.1799		3.7996
H6	2.6363	1.1739	2.1799	2.1799	3.7996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.368	B1	B2	H4	57.368
B1	B2	H6	173.585	B1	H3	B2	65.263
B1	H4	B2	65.263	B2	B1	H3	57.368
B2	B1	H4	57.368	B2	B1	H5	173.585
H3	B1	H4	82.878	H3	B1	H5	118.534
H3	B2	H4	82.878	H3	B2	H6	118.534
H4	B1	H5	118.534	H4	B2	H6	118.534

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

using model chemistry: TPSSh/6-311G*

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	-0.228
2	B	-0.228
3	H	0.203
4	H	0.203
5	H	0.025
6	H	0.025

	x	y	z	Total
	0.000	0.000	0.969	0.969
CHELPG
AIM
ESP

<r²>	24.355
(<r²>)^1/2	4.935