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	hartrees
Energy at 0K	-51.703467
Energy at 298.15K	-51.706210
HF Energy	-51.703467
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2905	2905	0.23
2	A₁	2012	2012	26.75
3	A₁	1384	1384	4.74
4	A₁	1142	1142	17.63
5	A₁	731	731	2.35
6	A₂	1194	1194	0.00
7	A₂	571	571	0.00
8	B₁	1988	1988	84.76
9	B₁	819	819	0.41
10	B₂	2857	2857	36.44
11	B₂	1239	1239	185.49
12	B₂	424	424	103.53

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.112
B2	0.000	-0.733	-0.112
H3	0.922	0.000	0.594
H4	-0.922	0.000	0.594
H5	0.000	1.905	-0.033
H6	0.000	-1.905	-0.033

	B1	B2	H3	H4	H5	H6
B1		1.4662	1.3733	1.3733	1.1741	2.6388
B2	1.4662		1.3733	1.3733	2.6388	1.1741
H3	1.3733	1.3733		1.8432	2.2068	2.2068
H4	1.3733	1.3733	1.8432		2.2068	2.2068
H5	1.1741	2.6388	2.2068	2.2068		3.8090
H6	2.6388	1.1741	2.2068	2.2068	3.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.735	B1	B2	H4	57.735
B1	B2	H6	176.119	B1	H3	B2	64.529
B1	H4	B2	64.529	B2	B1	H3	57.735
B2	B1	H4	57.735	B2	B1	H5	176.119
H3	B1	H4	84.302	H3	B1	H5	119.854
H3	B2	H4	84.302	H3	B2	H6	119.854
H4	B1	H5	119.854	H4	B2	H6	119.854

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

using model chemistry: wB97X-D/3-21G

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	-0.101
2	B	-0.101
3	H	0.076
4	H	0.076
5	H	0.025
6	H	0.025

	x	y	z	Total
	0.000	0.000	1.155	1.155
CHELPG
AIM
ESP

<r²>	24.639
(<r²>)^1/2	4.964