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	hartrees
Energy at 0K	-51.993024
Energy at 298.15K	-51.995806
HF Energy	-51.993024
Nuclear repulsion energy	24.622786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2788	2773	0.02
2	A₁	2032	2021	33.28
3	A₁	1337	1330	2.43
4	A₁	1102	1096	1.19
5	A₁	707	703	5.52
6	A₂	1199	1193	0.00
7	A₂	604	601	0.00
8	B₁	2038	2028	67.43
9	B₁	784	780	2.02
10	B₂	2752	2737	42.12
11	B₂	1281	1275	171.38
12	B₂	478	476	40.87

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.737	-0.117
B2	0.000	-0.737	-0.117
H3	0.909	0.000	0.579
H4	-0.909	0.000	0.579
H5	0.000	1.911	0.006
H6	0.000	-1.911	0.006

	B1	B2	H3	H4	H5	H6
B1		1.4742	1.3617	1.3617	1.1800	2.6506
B2	1.4742		1.3617	1.3617	2.6506	1.1800
H3	1.3617	1.3617		1.8176	2.1921	2.1921
H4	1.3617	1.3617	1.8176		2.1921	2.1921
H5	1.1800	2.6506	2.1921	2.1921		3.8213
H6	2.6506	1.1800	2.1921	2.1921	3.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.228	B1	B2	H4	57.228
B1	B2	H6	174.010	B1	H3	B2	65.543
B1	H4	B2	65.543	B2	B1	H3	57.228
B2	B1	H4	57.228	B2	B1	H5	174.010
H3	B1	H4	83.731	H3	B1	H5	119.010
H3	B2	H4	83.731	H3	B2	H6	119.010
H4	B1	H5	119.010	H4	B2	H6	119.010

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

using model chemistry: BLYP/6-31+G**

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	-0.055
2	B	-0.055
3	H	0.055
4	H	0.055
5	H	-0.001
6	H	-0.001

	x	y	z	Total
	0.000	0.000	0.946	0.946
CHELPG
AIM
ESP

<r²>	24.704
(<r²>)^1/2	4.970