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	hartrees
Energy at 0K	-52.019273
Energy at 298.15K	-52.022158
HF Energy	-52.019273
Nuclear repulsion energy	24.750607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2814	2709	0.04
2	A₁	2089	2011	21.89
3	A₁	1363	1312	3.07
4	A₁	1158	1114	3.70
5	A₁	728	700	3.22
6	A₂	1231	1185	0.00
7	A₂	649	625	0.00
8	B₁	2096	2018	53.44
9	B₁	791	761	1.89
10	B₂	2771	2668	39.90
11	B₂	1305	1256	192.82
12	B₂	551	530	40.13

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.119
B2	0.000	-0.731	-0.119
H3	0.901	0.000	0.588
H4	-0.901	0.000	0.588
H5	0.000	1.900	0.008
H6	0.000	-1.900	0.008

	B1	B2	H3	H4	H5	H6
B1		1.4619	1.3586	1.3586	1.1762	2.6343
B2	1.4619		1.3586	1.3586	2.6343	1.1762
H3	1.3586	1.3586		1.8022	2.1813	2.1813
H4	1.3586	1.3586	1.8022		2.1813	2.1813
H5	1.1762	2.6343	2.1813	2.1813		3.8005
H6	2.6343	1.1762	2.1813	2.1813	3.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.450	B1	B2	H4	57.450
B1	B2	H6	173.772	B1	H3	B2	65.101
B1	H4	B2	65.101	B2	B1	H3	57.450
B2	B1	H4	57.450	B2	B1	H5	173.772
H3	B1	H4	83.099	H3	B1	H5	118.583
H3	B2	H4	83.099	H3	B2	H6	118.583
H4	B1	H5	118.583	H4	B2	H6	118.583

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

using model chemistry: B3PW91/6-311G*

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	-0.255
2	B	-0.255
3	H	0.215
4	H	0.215
5	H	0.039
6	H	0.039

	x	y	z	Total
	0.000	0.000	1.002	1.002
CHELPG
AIM
ESP

<r²>	24.336
(<r²>)^1/2	4.933