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	hartrees
Energy at 0K	-51.955287
Energy at 298.15K	-51.958192
HF Energy	-51.955287
Nuclear repulsion energy	24.775359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2850	2719	0.17
2	A₁	2133	2036	20.88
3	A₁	1379	1316	2.95
4	A₁	1138	1086	2.46
5	A₁	735	701	0.79
6	A₂	1288	1229	0.00
7	A₂	674	643	0.00
8	B₁	2149	2051	65.47
9	B₁	803	766	2.39
10	B₂	2810	2682	35.25
11	B₂	1358	1296	188.96
12	B₂	546	521	34.38

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.118
B2	0.000	-0.732	-0.118
H3	0.899	0.000	0.574
H4	-0.899	0.000	0.574
H5	0.000	1.902	0.018
H6	0.000	-1.902	0.018

	B1	B2	H3	H4	H5	H6
B1		1.4645	1.3506	1.3506	1.1776	2.6377
B2	1.4645		1.3506	1.3506	2.6377	1.1776
H3	1.3506	1.3506		1.7985	2.1761	2.1761
H4	1.3506	1.3506	1.7985		2.1761	2.1761
H5	1.1776	2.6377	2.1761	2.1761		3.8039
H6	2.6377	1.1776	2.1761	2.1761	3.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.170	B1	B2	H4	57.170
B1	B2	H6	173.359	B1	H3	B2	65.659
B1	H4	B2	65.659	B2	B1	H3	57.170
B2	B1	H4	57.170	B2	B1	H5	173.359
H3	B1	H4	83.487	H3	B1	H5	118.634
H3	B2	H4	83.487	H3	B2	H6	118.634
H4	B1	H5	118.634	H4	B2	H6	118.634

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.103
2	B	-0.103
3	H	0.068
4	H	0.068
5	H	0.035
6	H	0.035

	x	y	z	Total
	0.000	0.000	1.049	1.049
CHELPG
AIM
ESP

<r²>	24.050
(<r²>)^1/2	4.904