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	hartrees
Energy at 0K	-52.040989
Energy at 298.15K	-52.043861
HF Energy	-52.040989
Nuclear repulsion energy	24.788620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2851	2739	0.13
2	A₁	2095	2013	26.55
3	A₁	1377	1323	3.31
4	A₁	1146	1102	4.12
5	A₁	740	711	0.55
6	A₂	1242	1193	0.00
7	A₂	633	608	0.00
8	B₁	2103	2021	80.81
9	B₁	810	778	2.61
10	B₂	2812	2702	36.66
11	B₂	1333	1281	188.05
12	B₂	529	508	41.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.117
B2	0.000	-0.732	-0.117
H3	0.900	0.000	0.578
H4	-0.900	0.000	0.578
H5	0.000	1.899	0.007
H6	0.000	-1.899	0.007

	B1	B2	H3	H4	H5	H6
B1		1.4633	1.3525	1.3525	1.1740	2.6336
B2	1.4633		1.3525	1.3525	2.6336	1.1740
H3	1.3525	1.3525		1.8004	2.1778	2.1778
H4	1.3525	1.3525	1.8004		2.1778	2.1778
H5	1.1740	2.6336	2.1778	2.1778		3.7980
H6	2.6336	1.1740	2.1778	2.1778	3.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.251	B1	B2	H4	57.251
B1	B2	H6	173.924	B1	H3	B2	65.498
B1	H4	B2	65.498	B2	B1	H3	57.251
B2	B1	H4	57.251	B2	B1	H5	173.924
H3	B1	H4	83.457	H3	B1	H5	118.914
H3	B2	H4	83.457	H3	B2	H6	118.914
H4	B1	H5	118.914	H4	B2	H6	118.914

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

using model chemistry: B3LYP/6-31G**

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	-0.063
2	B	-0.063
3	H	0.045
4	H	0.045
5	H	0.018
6	H	0.018

	x	y	z	Total
	0.000	0.000	1.003	1.003
CHELPG
AIM
ESP

<r²>	24.022
(<r²>)^1/2	4.901