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	hartrees
Energy at 0K	-51.952280
Energy at 298.15K	-51.955142
HF Energy	-51.952280
Nuclear repulsion energy	24.711270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2769	2735	0.01
2	A₁	2076	2051	12.64
3	A₁	1330	1314	2.25
4	A₁	1077	1064	0.38
5	A₁	704	696	5.32
6	A₂	1264	1249	0.00
7	A₂	670	662	0.00
8	B₁	2080	2055	32.67
9	B₁	770	760	0.87
10	B₂	2729	2696	27.12
11	B₂	1321	1305	156.61
12	B₂	533	527	23.67

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.114
B2	0.000	-0.732	-0.114
H3	0.901	0.000	0.558
H4	-0.901	0.000	0.558
H5	0.000	1.906	0.010
H6	0.000	-1.906	0.010

	B1	B2	H3	H4	H5	H6
B1		1.4639	1.3415	1.3415	1.1803	2.6406
B2	1.4639		1.3415	1.3415	2.6406	1.1803
H3	1.3415	1.3415		1.8028	2.1782	2.1782
H4	1.3415	1.3415	1.8028		2.1782	2.1782
H5	1.1803	2.6406	2.1782	2.1782		3.8115
H6	2.6406	1.1803	2.1782	2.1782	3.8115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.932	B1	B2	H4	56.932
B1	B2	H6	173.980	B1	H3	B2	66.136
B1	H4	B2	66.136	B2	B1	H3	56.932
B2	B1	H4	56.932	B2	B1	H5	173.980
H3	B1	H4	84.437	H3	B1	H5	119.348
H3	B2	H4	84.437	H3	B2	H6	119.348
H4	B1	H5	119.348	H4	B2	H6	119.348

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.147
2	B	-0.147
3	H	0.080
4	H	0.080
5	H	0.067
6	H	0.067

	x	y	z	Total
	0.000	0.000	0.893	0.893
CHELPG
AIM
ESP

<r²>	24.465
(<r²>)^1/2	4.946