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	hartrees
Energy at 0K	-51.936432
Energy at 298.15K	-51.939255
HF Energy	-51.936432
Nuclear repulsion energy	24.611601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2782	2750	0.01
2	A₁	2077	2053	24.41
3	A₁	1337	1322	1.81
4	A₁	1088	1076	0.22
5	A₁	698	690	5.81
6	A₂	1253	1239	0.00
7	A₂	652	645	0.00
8	B₁	2091	2067	48.63
9	B₁	773	765	1.68
10	B₂	2744	2712	35.33
11	B₂	1309	1294	163.45
12	B₂	500	494	30.29

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.738	-0.120
B2	0.000	-0.738	-0.120
H3	0.906	0.000	0.573
H4	-0.906	0.000	0.573
H5	0.000	1.914	0.025
H6	0.000	-1.914	0.025

	B1	B2	H3	H4	H5	H6
B1		1.4758	1.3584	1.3584	1.1850	2.6558
B2	1.4758		1.3584	1.3584	2.6558	1.1850
H3	1.3584	1.3584		1.8127	2.1875	2.1875
H4	1.3584	1.3584	1.8127		2.1875	2.1875
H5	1.1850	2.6558	2.1875	2.1875		3.8281
H6	2.6558	1.1850	2.1875	2.1875	3.8281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.099	B1	B2	H4	57.099
B1	B2	H6	173.005	B1	H3	B2	65.803
B1	H4	B2	65.803	B2	B1	H3	57.099
B2	B1	H4	57.099	B2	B1	H5	173.005
H3	B1	H4	83.702	H3	B1	H5	118.495
H3	B2	H4	83.702	H3	B2	H6	118.495
H4	B1	H5	118.495	H4	B2	H6	118.495

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

using model chemistry: PBEPBE/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	-0.109
2	B	-0.109
3	H	0.083
4	H	0.083
5	H	0.026
6	H	0.026

	x	y	z	Total
	0.000	0.000	1.030	1.030
CHELPG
AIM
ESP

<r²>	24.642
(<r²>)^1/2	4.964