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	hartrees
Energy at 0K	-52.015053
Energy at 298.15K	-52.017937
HF Energy	-52.015053
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2839	2839	0.22
2	A₁	2113	2113	29.94
3	A₁	1377	1377	3.06
4	A₁	1145	1145	4.49
5	A₁	738	738	1.59
6	A₂	1273	1273	0.00
7	A₂	635	635	0.00
8	B₁	2136	2136	80.13
9	B₁	792	792	2.15
10	B₂	2799	2799	42.42
11	B₂	1358	1358	206.19
12	B₂	549	549	42.52

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.117
B2	0.000	-0.732	-0.117
H3	0.901	0.000	0.574
H4	-0.901	0.000	0.574
H5	0.000	1.903	0.010
H6	0.000	-1.903	0.010

	B1	B2	H3	H4	H5	H6
B1		1.4645	1.3513	1.3513	1.1771	2.6378
B2	1.4645		1.3513	1.3513	2.6378	1.1771
H3	1.3513	1.3513		1.8026	2.1794	2.1794
H4	1.3513	1.3513	1.8026		2.1794	2.1794
H5	1.1771	2.6378	2.1794	2.1794		3.8050
H6	2.6378	1.1771	2.1794	2.1794	3.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.187	B1	B2	H4	57.187
B1	B2	H6	173.798	B1	H3	B2	65.627
B1	H4	B2	65.627	B2	B1	H3	57.187
B2	B1	H4	57.187	B2	B1	H5	173.798
H3	B1	H4	83.672	H3	B1	H5	118.914
H3	B2	H4	83.672	H3	B2	H6	118.914
H4	B1	H5	118.914	H4	B2	H6	118.914

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

using model chemistry: wB97X-D/6-31G**

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	-0.085
2	B	-0.085
3	H	0.050
4	H	0.050
5	H	0.035
6	H	0.035

	x	y	z	Total
	0.000	0.000	1.024	1.024
CHELPG
AIM
ESP

<r²>	24.069
(<r²>)^1/2	4.906