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	hartrees
Energy at 0K	-51.973935
Energy at 298.15K	-51.976868
HF Energy	-51.973935
Nuclear repulsion energy	24.850997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2828	2720	0.06
2	A₁	2124	2042	14.54
3	A₁	1363	1311	3.28
4	A₁	1111	1069	1.19
5	A₁	731	703	5.10
6	A₂	1297	1247	0.00
7	A₂	685	659	0.00
8	B₁	2130	2048	36.93
9	B₁	792	762	1.29
10	B₂	2788	2681	31.86
11	B₂	1365	1313	186.49
12	B₂	571	549	28.60

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.116
B2	0.000	-0.730	-0.116
H3	0.899	0.000	0.573
H4	-0.899	0.000	0.573
H5	0.000	1.898	0.005
H6	0.000	-1.898	0.005

	B1	B2	H3	H4	H5	H6
B1		1.4590	1.3468	1.3468	1.1743	2.6299
B2	1.4590		1.3468	1.3468	2.6299	1.1743
H3	1.3468	1.3468		1.7971	2.1752	2.1752
H4	1.3468	1.3468	1.7971		2.1752	2.1752
H5	1.1743	2.6299	2.1752	2.1752		3.7954
H6	2.6299	1.1743	2.1752	2.1752	3.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.203	B1	B2	H4	57.203
B1	B2	H6	174.121	B1	H3	B2	65.594
B1	H4	B2	65.594	B2	B1	H3	57.203
B2	B1	H4	57.203	B2	B1	H5	174.121
H3	B1	H4	83.700	H3	B1	H5	119.107
H3	B2	H4	83.700	H3	B2	H6	119.107
H4	B1	H5	119.107	H4	B2	H6	119.107

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.173
2	B	-0.173
3	H	0.168
4	H	0.168
5	H	0.005
6	H	0.005

	x	y	z	Total
	0.000	0.000	0.844	0.844
CHELPG
AIM
ESP

<r²>	24.225
(<r²>)^1/2	4.922