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	hartrees
Energy at 0K	-52.008151
Energy at 298.15K	-52.010603
HF Energy	-52.008151
Nuclear repulsion energy	24.401682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2888	2776	0.88
2	A₁	1961	1885	45.33
3	A₁	1345	1293	3.46
4	A₁	1138	1094	2.46
5	A₁	730	702	10.31
6	A₂	1102	1059	0.00
7	A₂	324	312	0.00
8	B₁	1966	1890	110.72
9	B₁	813	781	1.37
10	B₂	2838	2728	29.12
11	B₂	1154	1109	186.11
12	B₂	382	368	142.14

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.742	-0.111
B2	0.000	-0.742	-0.111
H3	0.935	0.000	0.611
H4	-0.935	0.000	0.611
H5	0.000	1.909	-0.055
H6	0.000	-1.909	-0.055

	B1	B2	H3	H4	H5	H6
B1		1.4833	1.3947	1.3947	1.1691	2.6516
B2	1.4833		1.3947	1.3947	2.6516	1.1691
H3	1.3947	1.3947		1.8692	2.2276	2.2276
H4	1.3947	1.3947	1.8692		2.2276	2.2276
H5	1.1691	2.6516	2.2276	2.2276		3.8187
H6	2.6516	1.1691	2.2276	2.2276	3.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.875	B1	B2	H4	57.875
B1	B2	H6	177.230	B1	H3	B2	64.250
B1	H4	B2	64.250	B2	B1	H3	57.875
B2	B1	H4	57.875	B2	B1	H5	177.230
H3	B1	H4	84.155	H3	B1	H5	120.405
H3	B2	H4	84.155	H3	B2	H6	120.405
H4	B1	H5	120.405	H4	B2	H6	120.405

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

using model chemistry: B3LYP/LANL2DZ

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	-0.330
2	B	-0.330
3	H	0.143
4	H	0.143
5	H	0.186
6	H	0.186

	x	y	z	Total
	0.000	0.000	1.306	1.306
CHELPG
AIM
ESP

<r²>	24.774
(<r²>)^1/2	4.977