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	hartrees
Energy at 0K	-52.015427
Energy at 298.15K	-52.018311
HF Energy	-52.015427
Nuclear repulsion energy	24.599057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2827	2727	0.14
2	A₁	2085	2011	19.38
3	A₁	1360	1312	3.05
4	A₁	1106	1066	1.88
5	A₁	724	699	5.43
6	A₂	1247	1203	0.00
7	A₂	649	626	0.00
8	B₁	2100	2026	44.03
9	B₁	788	760	0.79
10	B₂	2784	2686	32.99
11	B₂	1321	1274	188.23
12	B₂	540	521	33.60

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.737	-0.118
B2	0.000	-0.737	-0.118
H3	0.905	0.000	0.586
H4	-0.905	0.000	0.586
H5	0.000	1.913	0.001
H6	0.000	-1.913	0.001

	B1	B2	H3	H4	H5	H6
B1		1.4749	1.3634	1.3634	1.1817	2.6533
B2	1.4749		1.3634	1.3634	2.6533	1.1817
H3	1.3634	1.3634		1.8107	2.1959	2.1959
H4	1.3634	1.3634	1.8107		2.1959	2.1959
H5	1.1817	2.6533	2.1959	2.1959		3.8264
H6	2.6533	1.1817	2.1959	2.1959	3.8264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.256	B1	B2	H4	57.256
B1	B2	H6	174.222	B1	H3	B2	65.489
B1	H4	B2	65.489	B2	B1	H3	57.256
B2	B1	H4	57.256	B2	B1	H5	174.222
H3	B1	H4	83.216	H3	B1	H5	119.089
H3	B2	H4	83.216	H3	B2	H6	119.089
H4	B1	H5	119.089	H4	B2	H6	119.089

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.964
2	B	-0.964
3	H	0.533
4	H	0.533
5	H	0.432
6	H	0.432

	x	y	z	Total
	0.000	0.000	0.820	0.820
CHELPG
AIM
ESP

<r²>	24.541
(<r²>)^1/2	4.954