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	hartrees
Energy at 0K	-51.677346
Energy at 298.15K	-51.680206
HF Energy	-51.677346
Nuclear repulsion energy	24.752153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2799	2746	0.04
2	A₁	2128	2088	11.19
3	A₁	1364	1338	1.93
4	A₁	1111	1090	0.03
5	A₁	695	682	1.44
6	A₂	1294	1270	0.00
7	A₂	685	672	0.00
8	B₁	2139	2099	40.60
9	B₁	769	754	1.86
10	B₂	2759	2707	19.25
11	B₂	1328	1303	145.32
12	B₂	535	525	23.47

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.121
B2	0.000	-0.731	-0.121
H3	0.902	0.000	0.566
H4	-0.902	0.000	0.566
H5	0.000	1.908	0.039
H6	0.000	-1.908	0.039

	B1	B2	H3	H4	H5	H6
B1		1.4627	1.3494	1.3494	1.1871	2.6438
B2	1.4627		1.3494	1.3494	2.6438	1.1871
H3	1.3494	1.3494		1.8045	2.1750	2.1750
H4	1.3494	1.3494	1.8045		2.1750	2.1750
H5	1.1871	2.6438	2.1750	2.1750		3.8152
H6	2.6438	1.1871	2.1750	2.1750	3.8152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.183	B1	B2	H4	57.183
B1	B2	H6	172.244	B1	H3	B2	65.635
B1	H4	B2	65.635	B2	B1	H3	57.183
B2	B1	H4	57.183	B2	B1	H5	172.244
H3	B1	H4	83.921	H3	B1	H5	117.924
H3	B2	H4	83.921	H3	B2	H6	117.924
H4	B1	H5	117.924	H4	B2	H6	117.924

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

using model chemistry: LSDA/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	-0.204
2	B	-0.204
3	H	0.132
4	H	0.132
5	H	0.072
6	H	0.072

	x	y	z	Total
	0.000	0.000	1.192	1.192
CHELPG
AIM
ESP

<r²>	24.080
(<r²>)^1/2	4.907