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	hartrees
Energy at 0K	-52.037803
Energy at 298.15K	-52.040714
HF Energy	-52.037803
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2823	2823	0.02
2	A₁	2093	2093	22.92
3	A₁	1363	1363	2.99
4	A₁	1113	1113	2.30
5	A₁	733	733	7.44
6	A₂	1284	1284	0.00
7	A₂	648	648	0.00
8	B₁	2109	2109	50.29
9	B₁	773	773	1.25
10	B₂	2784	2784	38.15
11	B₂	1363	1363	202.82
12	B₂	583	583	35.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.729	-0.114
B2	0.000	-0.729	-0.114
H3	0.901	0.000	0.571
H4	-0.901	0.000	0.571
H5	0.000	1.897	-0.002
H6	0.000	-1.897	-0.002

	B1	B2	H3	H4	H5	H6
B1		1.4575	1.3460	1.3460	1.1733	2.6278
B2	1.4575		1.3460	1.3460	2.6278	1.1733
H3	1.3460	1.3460		1.8013	2.1765	2.1765
H4	1.3460	1.3460	1.8013		2.1765	2.1765
H5	1.1733	2.6278	2.1765	2.1765		3.7934
H6	2.6278	1.1733	2.1765	2.1765	3.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.219	B1	B2	H4	57.219
B1	B2	H6	174.523	B1	H3	B2	65.561
B1	H4	B2	65.561	B2	B1	H3	57.219
B2	B1	H4	57.219	B2	B1	H5	174.523
H3	B1	H4	83.998	H3	B1	H5	119.365
H3	B2	H4	83.998	H3	B2	H6	119.365
H4	B1	H5	119.365	H4	B2	H6	119.365

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.416
2	B	0.416
3	H	-0.062
4	H	-0.062
5	H	-0.354
6	H	-0.354

	x	y	z	Total
	0.000	0.000	0.855	0.855
CHELPG
AIM
ESP

<r²>	24.187
(<r²>)^1/2	4.918