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	hartrees
Energy at 0K	-51.641096
Energy at 298.15K	-51.643873
HF Energy	-51.641096
Nuclear repulsion energy	24.634550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2896	2782	0.09
2	A₁	2040	1959	21.71
3	A₁	1380	1325	3.78
4	A₁	1135	1090	12.86
5	A₁	721	693	1.64
6	A₂	1204	1156	0.00
7	A₂	638	613	0.00
8	B₁	2022	1942	73.71
9	B₁	828	795	0.77
10	B₂	2849	2736	29.57
11	B₂	1243	1193	174.43
12	B₂	419	402	85.55

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.734	-0.114
B2	0.000	-0.734	-0.114
H3	0.919	0.000	0.588
H4	-0.919	0.000	0.588
H5	0.000	1.905	-0.021
H6	0.000	-1.905	-0.021

	B1	B2	H3	H4	H5	H6
B1		1.4681	1.3699	1.3699	1.1746	2.6406
B2	1.4681		1.3699	1.3699	2.6406	1.1746
H3	1.3699	1.3699		1.8387	2.2012	2.2012
H4	1.3699	1.3699	1.8387		2.2012	2.2012
H5	1.1746	2.6406	2.2012	2.2012		3.8100
H6	2.6406	1.1746	2.2012	2.2012	3.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.600	B1	B2	H4	57.600
B1	B2	H6	175.477	B1	H3	B2	64.799
B1	H4	B2	64.799	B2	B1	H3	57.600
B2	B1	H4	57.600	B2	B1	H5	175.477
H3	B1	H4	84.301	H3	B1	H5	119.587
H3	B2	H4	84.301	H3	B2	H6	119.587
H4	B1	H5	119.587	H4	B2	H6	119.587

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

using model chemistry: PBE1PBE/3-21G

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	-0.108
2	B	-0.108
3	H	0.091
4	H	0.091
5	H	0.017
6	H	0.017

	x	y	z	Total
	0.000	0.000	1.195	1.195
CHELPG
AIM
ESP

<r²>	24.628
(<r²>)^1/2	4.963