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	hartrees
Energy at 0K	-51.936316
Energy at 298.15K	-51.939171
HF Energy	-51.936316
Nuclear repulsion energy	24.652966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2787	2759	0.16
2	A₁	2073	2052	12.13
3	A₁	1335	1321	1.42
4	A₁	1095	1084	0.93
5	A₁	717	709	1.47
6	A₂	1253	1240	0.00
7	A₂	657	650	0.00
8	B₁	2082	2061	46.16
9	B₁	780	772	1.53
10	B₂	2747	2719	20.79
11	B₂	1316	1303	155.88
12	B₂	520	514	24.19

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.736	-0.120
B2	0.000	-0.736	-0.120
H3	0.899	0.000	0.582
H4	-0.899	0.000	0.582
H5	0.000	1.910	0.019
H6	0.000	-1.910	0.019

	B1	B2	H3	H4	H5	H6
B1		1.4722	1.3580	1.3580	1.1825	2.6501
B2	1.4722		1.3580	1.3580	2.6501	1.1825
H3	1.3580	1.3580		1.7986	2.1854	2.1854
H4	1.3580	1.3580	1.7986		2.1854	2.1854
H5	1.1825	2.6501	2.1854	2.1854		3.8207
H6	2.6501	1.1825	2.1854	2.1854	3.8207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.177	B1	B2	H4	57.177
B1	B2	H6	173.251	B1	H3	B2	65.646
B1	H4	B2	65.646	B2	B1	H3	57.177
B2	B1	H4	57.177	B2	B1	H5	173.251
H3	B1	H4	82.937	H3	B1	H5	118.521
H3	B2	H4	82.937	H3	B2	H6	118.521
H4	B1	H5	118.521	H4	B2	H6	118.521

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.217
2	B	-0.217
3	H	0.147
4	H	0.147
5	H	0.071
6	H	0.071

	x	y	z	Total
	0.000	0.000	0.980	0.980
CHELPG
AIM
ESP

<r²>	24.152
(<r²>)^1/2	4.914