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	hartrees
Energy at 0K	-52.061494
Energy at 298.15K	-52.064404
HF Energy	-52.061494
Nuclear repulsion energy	24.899415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2834	2740	0.07
2	A₁	2094	2024	16.62
3	A₁	1364	1319	2.81
4	A₁	1123	1085	2.34
5	A₁	734	709	3.90
6	A₂	1257	1215	0.00
7	A₂	656	634	0.00
8	B₁	2093	2023	47.58
9	B₁	799	772	1.50
10	B₂	2795	2701	34.99
11	B₂	1345	1300	187.59
12	B₂	557	538	35.85

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.114
B2	0.000	-0.728	-0.114
H3	0.900	0.000	0.573
H4	-0.900	0.000	0.573
H5	0.000	1.893	-0.005
H6	0.000	-1.893	-0.005

	B1	B2	H3	H4	H5	H6
B1		1.4562	1.3457	1.3457	1.1695	2.6229
B2	1.4562		1.3457	1.3457	2.6229	1.1695
H3	1.3457	1.3457		1.7992	2.1738	2.1738
H4	1.3457	1.3457	1.7992		2.1738	2.1738
H5	1.1695	2.6229	2.1738	2.1738		3.7851
H6	2.6229	1.1695	2.1738	2.1738	3.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.243	B1	B2	H4	57.243
B1	B2	H6	174.675	B1	H3	B2	65.514
B1	H4	B2	65.514	B2	B1	H3	57.243
B2	B1	H4	57.243	B2	B1	H5	174.675
H3	B1	H4	83.906	H3	B1	H5	119.432
H3	B2	H4	83.906	H3	B2	H6	119.432
H4	B1	H5	119.432	H4	B2	H6	119.432

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

using model chemistry: B3LYP/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	-0.171
2	B	-0.171
3	H	0.134
4	H	0.134
5	H	0.037
6	H	0.037

	x	y	z	Total
	0.000	0.000	0.848	0.848
CHELPG
AIM
ESP

<r²>	24.235
(<r²>)^1/2	4.923