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	hartrees
Energy at 0K	-52.065732
Energy at 298.15K	-52.068644
HF Energy	-52.065732
Nuclear repulsion energy	24.920371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2832	2744	0.12
2	A₁	2094	2029	16.81
3	A₁	1363	1321	3.25
4	A₁	1122	1087	1.88
5	A₁	734	711	4.35
6	A₂	1261	1222	0.00
7	A₂	660	640	0.00
8	B₁	2093	2028	45.27
9	B₁	798	773	1.54
10	B₂	2794	2706	35.14
11	B₂	1351	1309	187.76
12	B₂	562	544	35.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.727	-0.113
B2	0.000	-0.727	-0.113
H3	0.899	0.000	0.572
H4	-0.899	0.000	0.572
H5	0.000	1.891	-0.006
H6	0.000	-1.891	-0.006

	B1	B2	H3	H4	H5	H6
B1		1.4550	1.3442	1.3442	1.1689	2.6212
B2	1.4550		1.3442	1.3442	2.6212	1.1689
H3	1.3442	1.3442		1.7981	2.1726	2.1726
H4	1.3442	1.3442	1.7981		2.1726	2.1726
H5	1.1689	2.6212	2.1726	2.1726		3.7830
H6	2.6212	1.1689	2.1726	2.1726	3.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.236	B1	B2	H4	57.236
B1	B2	H6	174.737	B1	H3	B2	65.529
B1	H4	B2	65.529	B2	B1	H3	57.236
B2	B1	H4	57.236	B2	B1	H5	174.737
H3	B1	H4	83.951	H3	B1	H5	119.482
H3	B2	H4	83.951	H3	B2	H6	119.482
H4	B1	H5	119.482	H4	B2	H6	119.482

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

using model chemistry: B3LYP/cc-pVQZ

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	0.087
2	B	0.087
3	H	-0.020
4	H	-0.020
5	H	-0.066
6	H	-0.066

	x	y	z	Total
	0.000	0.000	0.820	0.820
CHELPG
AIM
ESP

<r²>	24.209
(<r²>)^1/2	4.920