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	hartrees
Energy at 0K	-51.961923
Energy at 298.15K	-51.964407
HF Energy	-51.905975
Nuclear repulsion energy	22.302449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2623	2499	0.00
2	A₁	1236	1177	0.00
3	A₁	874	832	0.00
4	B₁	542	516	0.00
5	B₂	2602	2479	87.42
6	B₂	1172	1117	8.28
7	E	2672	2545	104.21
7	E	2672	2545	104.21
8	E	1014	966	28.07
8	E	1014	966	28.07
9	E	423	403	4.56
9	E	423	403	4.56

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.823
B2	0.000	0.000	-0.823
H3	0.000	1.014	1.457
H4	0.000	-1.014	1.457
H5	1.014	0.000	-1.457
H6	-1.014	0.000	-1.457

	B1	B2	H3	H4	H5	H6
B1		1.6458	1.1960	1.1960	2.4952	2.4952
B2	1.6458		2.4952	2.4952	1.1960	1.1960
H3	1.1960	2.4952		2.0282	3.2477	3.2477
H4	1.1960	2.4952	2.0282		3.2477	3.2477
H5	2.4952	1.1960	3.2477	3.2477		2.0282
H6	2.4952	1.1960	3.2477	3.2477	2.0282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.015	B1	B2	H6	122.015
B2	B1	H3	122.015	B2	B1	H4	122.015
H3	B1	H4	115.971	H5	B2	H6	115.971

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

using model chemistry: B2PLYP/6-31+G**

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	0.031
2	B	0.031
3	H	-0.015
4	H	-0.015
5	H	-0.015
6	H	-0.015

<r²>	29.033
(<r²>)^1/2	5.388

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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