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	hartrees
Energy at 0K	-52.026096
Energy at 298.15K	-52.029001
HF Energy	-52.026096
Nuclear repulsion energy	24.790401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2824	2720	0.03
2	A₁	2092	2014	19.23
3	A₁	1360	1310	2.92
4	A₁	1117	1076	3.15
5	A₁	730	703	4.21
6	A₂	1260	1213	0.00
7	A₂	663	639	0.00
8	B₁	2099	2022	48.24
9	B₁	793	764	1.43
10	B₂	2784	2681	32.71
11	B₂	1332	1282	186.22
12	B₂	556	536	38.03

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.116
B2	0.000	-0.731	-0.116
H3	0.901	0.000	0.580
H4	-0.901	0.000	0.580
H5	0.000	1.899	0.002
H6	0.000	-1.899	0.002

	B1	B2	H3	H4	H5	H6
B1		1.4620	1.3531	1.3531	1.1743	2.6330
B2	1.4620		1.3531	1.3531	2.6330	1.1743
H3	1.3531	1.3531		1.8019	2.1801	2.1801
H4	1.3531	1.3531	1.8019		2.1801	2.1801
H5	1.1743	2.6330	2.1801	2.1801		3.7987
H6	2.6330	1.1743	2.1801	2.1801	3.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.300	B1	B2	H4	57.300
B1	B2	H6	174.205	B1	H3	B2	65.400
B1	H4	B2	65.400	B2	B1	H3	57.300
B2	B1	H4	57.300	B2	B1	H5	174.205
H3	B1	H4	83.494	H3	B1	H5	119.047
H3	B2	H4	83.494	H3	B2	H6	119.047
H4	B1	H5	119.047	H4	B2	H6	119.047

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	-0.130
2	B	-0.130
3	H	0.121
4	H	0.121
5	H	0.009
6	H	0.009

	x	y	z	Total
	0.000	0.000	1.014	1.014
CHELPG
AIM
ESP

<r²>	24.262
(<r²>)^1/2	4.926