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	hartrees
Energy at 0K	-52.001738
Energy at 298.15K	-52.004125
HF Energy	-52.001738
Nuclear repulsion energy	22.446130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2570	2463	0.00
2	A₁	1189	1140	0.00
3	A₁	872	836	0.00
4	B₁	573	549	0.00
5	B₂	2549	2444	59.87
6	B₂	1123	1077	1.74
7	E	2616	2508	77.62
7	E	2616	2508	77.62
8	E	977	936	24.32
8	E	977	936	24.32
9	E	368	353	3.23
9	E	368	353	3.23

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.811
B2	0.000	0.000	-0.811
H3	0.000	1.013	1.448
H4	0.000	-1.013	1.448
H5	1.013	0.000	-1.448
H6	-1.013	0.000	-1.448

	B1	B2	H3	H4	H5	H6
B1		1.6229	1.1967	1.1967	2.4765	2.4765
B2	1.6229		2.4765	2.4765	1.1967	1.1967
H3	1.1967	2.4765		2.0264	3.2317	3.2317
H4	1.1967	2.4765	2.0264		3.2317	3.2317
H5	2.4765	1.1967	3.2317	3.2317		2.0264
H6	2.4765	1.1967	3.2317	3.2317	2.0264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.152	B1	B2	H6	122.152
B2	B1	H3	122.152	B2	B1	H4	122.152
H3	B1	H4	115.697	H5	B2	H6	115.697

All results from a given calculation for B₂H₄ (Diborane(4) D2d)

using model chemistry: B1B95/aug-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	-0.017
2	B	-0.017
3	H	0.009
4	H	0.009
5	H	0.009
6	H	0.009

<r²>	28.608
(<r²>)^1/2	5.349

All results from a given calculation for B2H4 (Diborane(4) D2d)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₄ (Diborane(4) D2d)