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	hartrees
Energy at 0K	-52.022279
Energy at 298.15K	-52.024685
HF Energy	-52.022279
Nuclear repulsion energy	22.352753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2567	2450	0.00
2	A₁	1195	1140	0.00
3	A₁	871	831	0.00
4	B₁	562	536	0.00
5	B₂	2545	2429	65.66
6	B₂	1126	1075	2.28
7	E	2617	2498	83.25
7	E	2617	2498	83.25
8	E	979	935	25.82
8	E	979	935	25.82
9	E	387	369	2.50
9	E	387	369	2.50

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.815
B2	0.000	0.000	-0.815
H3	0.000	1.016	1.456
H4	0.000	-1.016	1.456
H5	1.016	0.000	-1.456
H6	-1.016	0.000	-1.456

	B1	B2	H3	H4	H5	H6
B1		1.6306	1.2010	1.2010	2.4879	2.4879
B2	1.6306		2.4879	2.4879	1.2010	1.2010
H3	1.2010	2.4879		2.0320	3.2466	3.2466
H4	1.2010	2.4879	2.0320		3.2466	3.2466
H5	2.4879	1.2010	3.2466	3.2466		2.0320
H6	2.4879	1.2010	3.2466	3.2466	2.0320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.222	B1	B2	H6	122.222
B2	B1	H3	122.222	B2	B1	H4	122.222
H3	B1	H4	115.556	H5	B2	H6	115.556

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

using model chemistry: mPW1PW91/6-311G*

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	-0.179
2	B	-0.179
3	H	0.089
4	H	0.089
5	H	0.089
6	H	0.089

<r²>	28.791
(<r²>)^1/2	5.366

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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