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	hartrees
Energy at 0K	-52.017766
Energy at 298.15K	-52.020637
HF Energy	-52.017766
Nuclear repulsion energy	24.761116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2833	2698	0.03
2	A₁	2114	2013	38.38
3	A₁	1371	1306	2.40
4	A₁	1133	1079	2.62
5	A₁	728	693	6.68
6	A₂	1277	1217	0.00
7	A₂	634	604	0.00
8	B₁	2136	2034	70.89
9	B₁	785	748	1.80
10	B₂	2793	2660	49.23
11	B₂	1361	1296	214.81
12	B₂	538	512	44.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.113
B2	0.000	-0.731	-0.113
H3	0.901	0.000	0.559
H4	-0.901	0.000	0.559
H5	0.000	1.902	0.006
H6	0.000	-1.902	0.006

	B1	B2	H3	H4	H5	H6
B1		1.4616	1.3408	1.3408	1.1773	2.6355
B2	1.4616		1.3408	1.3408	2.6355	1.1773
H3	1.3408	1.3408		1.8028	2.1760	2.1760
H4	1.3408	1.3408	1.8028		2.1760	2.1760
H5	1.1773	2.6355	2.1760	2.1760		3.8040
H6	2.6355	1.1773	2.1760	2.1760	3.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.973	B1	B2	H4	56.973
B1	B2	H6	174.175	B1	H3	B2	66.054
B1	H4	B2	66.054	B2	B1	H3	56.973
B2	B1	H4	56.973	B2	B1	H5	174.175
H3	B1	H4	84.489	H3	B1	H5	119.431
H3	B2	H4	84.489	H3	B2	H6	119.431
H4	B1	H5	119.431	H4	B2	H6	119.431

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

using model chemistry: wB97X-D/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	-0.084
2	B	-0.084
3	H	0.053
4	H	0.053
5	H	0.031
6	H	0.031

	x	y	z	Total
	0.000	0.000	1.003	1.003
CHELPG
AIM
ESP

<r²>	24.382
(<r²>)^1/2	4.938