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	hartrees
Energy at 0K	-52.026872
Energy at 298.15K	-52.029273
HF Energy	-52.026872
Nuclear repulsion energy	22.382068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2574	2462	0.00
2	A₁	1191	1139	0.00
3	A₁	870	832	0.00
4	B₁	565	540	0.00
5	B₂	2552	2441	60.47
6	B₂	1124	1075	1.67
7	E	2624	2511	77.73
7	E	2624	2511	77.73
8	E	983	941	24.52
8	E	983	941	24.52
9	E	379	362	2.22
9	E	379	362	2.22

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	1.451
H4	0.000	-1.016	1.451
H5	1.016	0.000	-1.451
H6	-1.016	0.000	-1.451

	B1	B2	H3	H4	H5	H6
B1		1.6295	1.1990	1.1990	2.4833	2.4833
B2	1.6295		2.4833	2.4833	1.1990	1.1990
H3	1.1990	2.4833		2.0323	3.2386	3.2386
H4	1.1990	2.4833	2.0323		3.2386	3.2386
H5	2.4833	1.1990	3.2386	3.2386		2.0323
H6	2.4833	1.1990	3.2386	3.2386	2.0323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.060	B1	B2	H6	122.060
B2	B1	H3	122.060	B2	B1	H4	122.060
H3	B1	H4	115.880	H5	B2	H6	115.880

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	-0.039
2	B	-0.039
3	H	0.020
4	H	0.020
5	H	0.020
6	H	0.020

<r²>	28.700
(<r²>)^1/2	5.357

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)