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	hartrees
Energy at 0K	-52.027487
Energy at 298.15K	-52.030340
HF Energy	-52.027487
Nuclear repulsion energy	24.718534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2772	2772	0.10
2	A₁	2078	2078	17.51
3	A₁	1325	1325	2.74
4	A₁	1105	1105	1.87
5	A₁	715	715	4.36
6	A₂	1229	1229	0.00
7	A₂	641	641	0.00
8	B₁	2062	2062	44.63
9	B₁	777	777	1.35
10	B₂	2735	2735	40.80
11	B₂	1326	1326	178.94
12	B₂	525	525	28.75

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.117
B2	0.000	-0.735	-0.117
H3	0.901	0.000	0.577
H4	-0.901	0.000	0.577
H5	0.000	1.906	0.008
H6	0.000	-1.906	0.008

	B1	B2	H3	H4	H5	H6
B1		1.4697	1.3537	1.3537	1.1773	2.6433
B2	1.4697		1.3537	1.3537	2.6433	1.1773
H3	1.3537	1.3537		1.8010	2.1831	2.1831
H4	1.3537	1.3537	1.8010		2.1831	2.1831
H5	1.1773	2.6433	2.1831	2.1831		3.8110
H6	2.6433	1.1773	2.1831	2.1831	3.8110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.122	B1	B2	H4	57.122
B1	B2	H6	173.914	B1	H3	B2	65.755
B1	H4	B2	65.755	B2	B1	H3	57.122
B2	B1	H4	57.122	B2	B1	H5	173.914
H3	B1	H4	83.399	H3	B1	H5	119.041
H3	B2	H4	83.399	H3	B2	H6	119.041
H4	B1	H5	119.041	H4	B2	H6	119.041

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

using model chemistry: B97D3/cc-pVQZ

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	0.168
2	B	0.168
3	H	-0.041
4	H	-0.041
5	H	-0.127
6	H	-0.127

	x	y	z	Total
	0.000	0.000	0.817	0.817
CHELPG
AIM
ESP

<r²>	24.452
(<r²>)^1/2	4.945