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	hartrees
Energy at 0K	-52.029976
Energy at 298.15K	-52.032371
HF Energy	-52.029976
Nuclear repulsion energy	22.396503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2566	2566	0.00
2	A₁	1186	1186	0.00
3	A₁	869	869	0.00
4	B₁	570	570	0.00
5	B₂	2545	2545	57.15
6	B₂	1121	1121	1.26
7	E	2614	2614	73.50
7	E	2614	2614	73.50
8	E	981	981	24.08
8	E	981	981	24.08
9	E	379	379	2.87
9	E	379	379	2.87

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.814
B2	0.000	0.000	-0.814
H3	0.000	1.015	1.452
H4	0.000	-1.015	1.452
H5	1.015	0.000	-1.452
H6	-1.015	0.000	-1.452

	B1	B2	H3	H4	H5	H6
B1		1.6271	1.1990	1.1990	2.4822	2.4822
B2	1.6271		2.4822	2.4822	1.1990	1.1990
H3	1.1990	2.4822		2.0301	3.2388	3.2388
H4	1.1990	2.4822	2.0301		3.2388	3.2388
H5	2.4822	1.1990	3.2388	3.2388		2.0301
H6	2.4822	1.1990	3.2388	3.2388	2.0301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.154	B1	B2	H6	122.154
B2	B1	H3	122.154	B2	B1	H4	122.154
H3	B1	H4	115.691	H5	B2	H6	115.691

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

using model chemistry: B3PW91/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	0.067
2	B	0.067
3	H	-0.034
4	H	-0.034
5	H	-0.034
6	H	-0.034

<r²>	28.661
(<r²>)^1/2	5.354

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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