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	hartrees
Energy at 0K	-52.032729
Energy at 298.15K	-52.035648
HF Energy	-52.032729
Nuclear repulsion energy	24.847475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2824	2715	0.03
2	A₁	2111	2030	14.20
3	A₁	1360	1308	2.55
4	A₁	1113	1071	1.67
5	A₁	729	701	4.23
6	A₂	1280	1231	0.00
7	A₂	676	650	0.00
8	B₁	2116	2035	41.04
9	B₁	791	761	1.25
10	B₂	2783	2677	32.59
11	B₂	1351	1300	183.58
12	B₂	562	541	30.54

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.115
B2	0.000	-0.730	-0.115
H3	0.899	0.000	0.574
H4	-0.899	0.000	0.574
H5	0.000	1.897	0.003
H6	0.000	-1.897	0.003

	B1	B2	H3	H4	H5	H6
B1		1.4593	1.3475	1.3475	1.1737	2.6297
B2	1.4593		1.3475	1.3475	2.6297	1.1737
H3	1.3475	1.3475		1.7981	2.1758	2.1758
H4	1.3475	1.3475	1.7981		2.1758	2.1758
H5	1.1737	2.6297	2.1758	2.1758		3.7947
H6	2.6297	1.1737	2.1758	2.1758	3.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.215	B1	B2	H4	57.215
B1	B2	H6	174.209	B1	H3	B2	65.570
B1	H4	B2	65.570	B2	B1	H3	57.215
B2	B1	H4	57.215	B2	B1	H5	174.209
H3	B1	H4	83.704	H3	B1	H5	119.151
H3	B2	H4	83.704	H3	B2	H6	119.151
H4	B1	H5	119.151	H4	B2	H6	119.151

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

using model chemistry: B3PW91/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	-0.193
2	B	-0.193
3	H	0.155
4	H	0.155
5	H	0.039
6	H	0.039

	x	y	z	Total
	0.000	0.000	0.883	0.883
CHELPG
AIM
ESP

<r²>	24.183
(<r²>)^1/2	4.918