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	hartrees
Energy at 0K	-52.045130
Energy at 298.15K	-52.048021
HF Energy	-52.045130
Nuclear repulsion energy	24.824023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2855	2755	0.25
2	A₁	2086	2013	18.36
3	A₁	1370	1322	2.11
4	A₁	1141	1101	2.65
5	A₁	748	722	1.08
6	A₂	1245	1202	0.00
7	A₂	637	614	0.00
8	B₁	2091	2018	64.71
9	B₁	811	782	1.97
10	B₂	2814	2716	27.21
11	B₂	1342	1295	187.76
12	B₂	541	522	37.58

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.116
B2	0.000	-0.730	-0.116
H3	0.897	0.000	0.583
H4	-0.897	0.000	0.583
H5	0.000	1.896	-0.004
H6	0.000	-1.896	-0.004

	B1	B2	H3	H4	H5	H6
B1		1.4605	1.3517	1.3517	1.1715	2.6290
B2	1.4605		1.3517	1.3517	2.6290	1.1715
H3	1.3517	1.3517		1.7949	2.1785	2.1785
H4	1.3517	1.3517	1.7949		2.1785	2.1785
H5	1.1715	2.6290	2.1785	2.1785		3.7927
H6	2.6290	1.1715	2.1785	2.1785	3.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.301	B1	B2	H4	57.301
B1	B2	H6	174.504	B1	H3	B2	65.398
B1	H4	B2	65.398	B2	B1	H3	57.301
B2	B1	H4	57.301	B2	B1	H5	174.504
H3	B1	H4	83.198	H3	B1	H5	119.223
H3	B2	H4	83.198	H3	B2	H6	119.223
H4	B1	H5	119.223	H4	B2	H6	119.223

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

using model chemistry: B3LYP/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	-0.176
2	B	-0.176
3	H	0.115
4	H	0.115
5	H	0.061
6	H	0.061

	x	y	z	Total
	0.000	0.000	0.910	0.910
CHELPG
AIM
ESP

<r²>	23.955
(<r²>)^1/2	4.894