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	hartrees
Energy at 0K	-51.954700
Energy at 298.15K	-51.957624
HF Energy	-51.954700
Nuclear repulsion energy	24.794529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2846	2723	0.22
2	A₁	2128	2036	13.21
3	A₁	1372	1313	1.85
4	A₁	1130	1081	1.26
5	A₁	741	709	1.29
6	A₂	1294	1239	0.00
7	A₂	677	648	0.00
8	B₁	2139	2047	50.11
9	B₁	801	766	1.87
10	B₂	2805	2684	24.78
11	B₂	1367	1308	186.51
12	B₂	562	538	29.83

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.118
B2	0.000	-0.731	-0.118
H3	0.896	0.000	0.579
H4	-0.896	0.000	0.579
H5	0.000	1.901	0.009
H6	0.000	-1.901	0.009

	B1	B2	H3	H4	H5	H6
B1		1.4628	1.3503	1.3503	1.1764	2.6354
B2	1.4628		1.3503	1.3503	2.6354	1.1764
H3	1.3503	1.3503		1.7917	2.1776	2.1776
H4	1.3503	1.3503	1.7917		2.1776	2.1776
H5	1.1764	2.6354	2.1776	2.1776		3.8020
H6	2.6354	1.1764	2.1776	2.1776	3.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.205	B1	B2	H4	57.205
B1	B2	H6	173.838	B1	H3	B2	65.590
B1	H4	B2	65.590	B2	B1	H3	57.205
B2	B1	H4	57.205	B2	B1	H5	173.838
H3	B1	H4	83.121	H3	B1	H5	118.887
H3	B2	H4	83.121	H3	B2	H6	118.887
H4	B1	H5	118.887	H4	B2	H6	118.887

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

using model chemistry: PBE1PBE/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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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	-0.224
2	B	-0.224
3	H	0.146
4	H	0.146
5	H	0.078
6	H	0.078

	x	y	z	Total
	0.000	0.000	0.957	0.957
CHELPG
AIM
ESP

<r²>	23.975
(<r²>)^1/2	4.896