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	hartrees
Energy at 0K	-52.022872
Energy at 298.15K	-52.025239
HF Energy	-52.022872
Nuclear repulsion energy	22.309795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2505	2473	0.00
2	A₁	1162	1147	0.00
3	A₁	857	846	0.00
4	B₁	568	561	0.00
5	B₂	2483	2451	62.28
6	B₂	1099	1085	0.88
7	E	2544	2511	82.39
7	E	2544	2511	82.39
8	E	968	955	22.48
8	E	968	955	22.48
9	E	369	364	3.19
9	E	369	364	3.19

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.816
B2	0.000	0.000	-0.816
H3	0.000	1.018	1.460
H4	0.000	-1.018	1.460
H5	1.018	0.000	-1.460
H6	-1.018	0.000	-1.460

	B1	B2	H3	H4	H5	H6
B1		1.6318	1.2044	1.2044	2.4930	2.4930
B2	1.6318		2.4930	2.4930	1.2044	1.2044
H3	1.2044	2.4930		2.0358	3.2552	3.2552
H4	1.2044	2.4930	2.0358		3.2552	3.2552
H5	2.4930	1.2044	3.2552	3.2552		2.0358
H6	2.4930	1.2044	3.2552	3.2552	2.0358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.909	B1	B2	H6	121.909
B2	B1	H3	121.909	B2	B1	H4	121.909
H3	B1	H4	116.182	H5	B2	H6	116.182

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.167
2	B	-0.167
3	H	0.083
4	H	0.083
5	H	0.083
6	H	0.083

<r²>	28.942
(<r²>)^1/2	5.380

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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