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	hartrees
Energy at 0K	-51.934525
Energy at 298.15K	-51.937361
HF Energy	-51.934525
Nuclear repulsion energy	24.471263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2773	2756	0.12
2	A₁	2048	2036	15.61
3	A₁	1330	1322	2.50
4	A₁	1071	1065	1.25
5	A₁	701	696	5.59
6	A₂	1226	1218	0.00
7	A₂	646	642	0.00
8	B₁	2063	2050	34.71
9	B₁	766	761	0.62
10	B₂	2731	2714	26.59
11	B₂	1284	1276	159.80
12	B₂	516	513	26.13

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.742	-0.120
B2	0.000	-0.742	-0.120
H3	0.908	0.000	0.588
H4	-0.908	0.000	0.588
H5	0.000	1.923	0.013
H6	0.000	-1.923	0.013

	B1	B2	H3	H4	H5	H6
B1		1.4831	1.3699	1.3699	1.1887	2.6676
B2	1.4831		1.3699	1.3699	2.6676	1.1887
H3	1.3699	1.3699		1.8170	2.2029	2.2029
H4	1.3699	1.3699	1.8170		2.2029	2.2029
H5	1.1887	2.6676	2.2029	2.2029		3.8455
H6	2.6676	1.1887	2.2029	2.2029	3.8455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.227	B1	B2	H4	57.227
B1	B2	H6	173.567	B1	H3	B2	65.546
B1	H4	B2	65.546	B2	B1	H3	57.227
B2	B1	H4	57.227	B2	B1	H5	173.567
H3	B1	H4	83.086	H3	B1	H5	118.685
H3	B2	H4	83.086	H3	B2	H6	118.685
H4	B1	H5	118.685	H4	B2	H6	118.685

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-1.227
2	B	-1.227
3	H	0.642
4	H	0.642
5	H	0.585
6	H	0.585

	x	y	z	Total
	0.000	0.000	0.828	0.828
CHELPG
AIM
ESP

<r²>	24.816
(<r²>)^1/2	4.982