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	hartrees
Energy at 0K	-51.626452
Energy at 298.15K	-51.629414
HF Energy	-51.626452
Nuclear repulsion energy	24.861464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2915	2637	0.19
2	A₁	2143	1938	38.72
3	A₁	1409	1274	5.84
4	A₁	1207	1091	7.74
5	A₁	799	723	5.45
6	A₂	1292	1169	0.00
7	A₂	603	545	0.00
8	B₁	2146	1941	93.22
9	B₁	852	771	1.38
10	B₂	2875	2601	65.03
11	B₂	1418	1282	282.63
12	B₂	611	552	65.82

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.111
B2	0.000	-0.728	-0.111
H3	0.904	0.000	0.584
H4	-0.904	0.000	0.584
H5	0.000	1.893	-0.031
H6	0.000	-1.893	-0.031

	B1	B2	H3	H4	H5	H6
B1		1.4559	1.3527	1.3527	1.1678	2.6222
B2	1.4559		1.3527	1.3527	2.6222	1.1678
H3	1.3527	1.3527		1.8076	2.1859	2.1859
H4	1.3527	1.3527	1.8076		2.1859	2.1859
H5	1.1678	2.6222	2.1859	2.1859		3.7859
H6	2.6222	1.1678	2.1859	2.1859	3.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.441	B1	B2	H4	57.441
B1	B2	H6	176.067	B1	H3	B2	65.118
B1	H4	B2	65.118	B2	B1	H3	57.441
B2	B1	H4	57.441	B2	B1	H5	176.067
H3	B1	H4	83.851	H3	B1	H5	120.110
H3	B2	H4	83.851	H3	B2	H6	120.110
H4	B1	H5	120.110	H4	B2	H6	120.110

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.030
2	B	-0.030
3	H	0.859
4	H	0.859
5	H	-0.829
6	H	-0.829

	x	y	z	Total
	0.000	0.000	0.748	0.748
CHELPG
AIM
ESP

<r²>	24.327
(<r²>)^1/2	4.932