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	hartrees
Energy at 0K	-51.967009
Energy at 298.15K	-51.969926
HF Energy	-51.967009
Nuclear repulsion energy	24.792535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2828	2716	0.02
2	A₁	2106	2022	18.14
3	A₁	1364	1310	2.92
4	A₁	1118	1073	2.90
5	A₁	731	703	4.22
6	A₂	1275	1225	0.00
7	A₂	672	646	0.00
8	B₁	2115	2032	45.22
9	B₁	793	762	1.49
10	B₂	2787	2677	31.68
11	B₂	1343	1290	189.08
12	B₂	564	541	36.59

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.117
B2	0.000	-0.731	-0.117
H3	0.901	0.000	0.579
H4	-0.901	0.000	0.579
H5	0.000	1.900	0.004
H6	0.000	-1.900	0.004

	B1	B2	H3	H4	H5	H6
B1		1.4618	1.3525	1.3525	1.1750	2.6333
B2	1.4618		1.3525	1.3525	2.6333	1.1750
H3	1.3525	1.3525		1.8013	2.1796	2.1796
H4	1.3525	1.3525	1.8013		2.1796	2.1796
H5	1.1750	2.6333	2.1796	2.1796		3.7993
H6	2.6333	1.1750	2.1796	2.1796	3.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.290	B1	B2	H4	57.290
B1	B2	H6	174.111	B1	H3	B2	65.421
B1	H4	B2	65.421	B2	B1	H3	57.290
B2	B1	H4	57.290	B2	B1	H5	174.111
H3	B1	H4	83.499	H3	B1	H5	118.997
H3	B2	H4	83.499	H3	B2	H6	118.997
H4	B1	H5	118.997	H4	B2	H6	118.997

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

using model chemistry: HSEh1PBE/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	-0.141
2	B	-0.141
3	H	0.125
4	H	0.125
5	H	0.016
6	H	0.016

	x	y	z	Total
	0.000	0.000	1.020	1.020
CHELPG
AIM
ESP

<r²>	24.293
(<r²>)^1/2	4.929