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	hartrees
Energy at 0K	-52.064798
Energy at 298.15K	-52.067235
HF Energy	-52.064798
Nuclear repulsion energy	22.435122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2573	2489	0.00
2	A₁	1198	1159	0.00
3	A₁	870	842	0.00
4	B₁	567	548	0.00
5	B₂	2553	2470	60.09
6	B₂	1137	1100	2.15
7	E	2616	2531	79.85
7	E	2616	2531	79.85
8	E	994	962	25.15
8	E	994	962	25.15
9	E	391	378	3.89
9	E	391	378	3.89

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.816
B2	0.000	0.000	-0.816
H3	0.000	1.015	1.446
H4	0.000	-1.015	1.446
H5	1.015	0.000	-1.446
H6	-1.015	0.000	-1.446

	B1	B2	H3	H4	H5	H6
B1		1.6319	1.1947	1.1947	2.4795	2.4795
B2	1.6319		2.4795	2.4795	1.1947	1.1947
H3	1.1947	2.4795		2.0298	3.2291	3.2291
H4	1.1947	2.4795	2.0298		3.2291	3.2291
H5	2.4795	1.1947	3.2291	3.2291		2.0298
H6	2.4795	1.1947	3.2291	3.2291	2.0298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.845	B1	B2	H6	121.845
B2	B1	H3	121.845	B2	B1	H4	121.845
H3	B1	H4	116.311	H5	B2	H6	116.311

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

using model chemistry: B3LYPultrafine/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	0.056
2	B	0.056
3	H	-0.028
4	H	-0.028
5	H	-0.028
6	H	-0.028

<r²>	28.723
(<r²>)^1/2	5.359

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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