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	hartrees
Energy at 0K	-51.355656
Energy at 298.15K	-51.358052
HF Energy	-51.355656
Nuclear repulsion energy	24.960554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	2844	0.25
2	A₁	2368	2081	4.87
3	A₁	1547	1360	9.43
4	A₁	1409	1239	2.83
5	A₁	836	735	7.19
6	A₂	1227	1079	0.00
7	A₂	318	279	0.00
8	B₁	2394	2104	18.54
9	B₁	889	781	18.55
10	B₂	3180	2795	18.77
11	B₂	1286	1130	155.46
12	B₂	378	332	152.12

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.718	-0.116
B2	0.000	-0.718	-0.116
H3	0.901	0.000	0.623
H4	-0.901	0.000	0.623
H5	0.000	1.873	-0.045
H6	0.000	-1.873	-0.045

	B1	B2	H3	H4	H5	H6
B1		1.4361	1.3690	1.3690	1.1573	2.5923
B2	1.4361		1.3690	1.3690	2.5923	1.1573
H3	1.3690	1.3690		1.8025	2.1837	2.1837
H4	1.3690	1.3690	1.8025		2.1837	2.1837
H5	1.1573	2.5923	2.1837	2.1837		3.7465
H6	2.5923	1.1573	2.1837	2.1837	3.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	58.363	B1	B2	H4	58.363
B1	B2	H6	176.513	B1	H3	B2	63.273
B1	H4	B2	63.273	B2	B1	H3	58.363
B2	B1	H4	58.363	B2	B1	H5	176.513
H3	B1	H4	82.346	H3	B1	H5	119.388
H3	B2	H4	82.346	H3	B2	H6	119.388
H4	B1	H5	119.388	H4	B2	H6	119.388

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

using model chemistry: mPW1PW91/STO-3G

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	-0.026
2	B	-0.026
3	H	0.032
4	H	0.032
5	H	-0.006
6	H	-0.006

	x	y	z	Total
	0.000	0.000	1.162	1.162
CHELPG
AIM
ESP

<r²>	23.079
(<r²>)^1/2	4.804