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	hartrees
Energy at 0K	-52.021864
Energy at 298.15K	-52.024712
HF Energy	-52.021864
Nuclear repulsion energy	24.708119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2770	2734	0.03
2	A₁	2074	2047	18.49
3	A₁	1324	1307	3.05
4	A₁	1106	1091	1.93
5	A₁	714	705	5.17
6	A₂	1224	1208	0.00
7	A₂	638	629	0.00
8	B₁	2054	2027	44.25
9	B₁	776	766	1.26
10	B₂	2732	2697	40.28
11	B₂	1320	1303	179.52
12	B₂	522	515	28.51

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.117
B2	0.000	-0.735	-0.117
H3	0.900	0.000	0.578
H4	-0.900	0.000	0.578
H5	0.000	1.906	0.009
H6	0.000	-1.906	0.009

	B1	B2	H3	H4	H5	H6
B1		1.4706	1.3544	1.3544	1.1774	2.6442
B2	1.4706		1.3544	1.3544	2.6442	1.1774
H3	1.3544	1.3544		1.8004	2.1831	2.1831
H4	1.3544	1.3544	1.8004		2.1831	2.1831
H5	1.1774	2.6442	2.1831	2.1831		3.8117
H6	2.6442	1.1774	2.1831	2.1831	3.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.917	B1	B2	H4	56.917
B1	B2	H6	174.184	B1	H3	B2	66.166
B1	H4	B2	66.166	B2	B1	H3	56.917
B2	B1	H4	56.917	B2	B1	H5	174.184
H3	B1	H4	84.109	H3	B1	H5	119.475
H3	B2	H4	84.109	H3	B2	H6	119.475
H4	B1	H5	119.475	H4	B2	H6	119.475

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.369
2	B	-0.369
3	H	0.178
4	H	0.178
5	H	0.190
6	H	0.190

	x	y	z	Total
	0.000	0.000	0.794	0.794
CHELPG
AIM
ESP

<r²>	24.480
(<r²>)^1/2	4.948