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	hartrees
Energy at 0K	-51.943379
Energy at 298.15K	-51.945675
HF Energy	-51.943379
Nuclear repulsion energy	22.372959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2511	2480	0.00
2	A₁	1143	1129	0.00
3	A₁	871	860	0.00
4	B₁	592	584	0.00
5	B₂	2491	2461	42.11
6	B₂	1071	1059	0.24
7	E	2556	2525	59.40
7	E	2556	2525	59.40
8	E	950	939	20.44
8	E	950	939	20.44
9	E	336	332	1.13
9	E	336	332	1.13

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.809
B2	0.000	0.000	-0.809
H3	0.000	1.019	1.457
H4	0.000	-1.019	1.457
H5	1.019	0.000	-1.457
H6	-1.019	0.000	-1.457

	B1	B2	H3	H4	H5	H6
B1		1.6184	1.2071	1.2071	2.4844	2.4844
B2	1.6184		2.4844	2.4844	1.2071	1.2071
H3	1.2071	2.4844		2.0375	3.2502	3.2502
H4	1.2071	2.4844	2.0375		3.2502	3.2502
H5	2.4844	1.2071	3.2502	3.2502		2.0375
H6	2.4844	1.2071	3.2502	3.2502	2.0375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.441	B1	B2	H6	122.441
B2	B1	H3	122.441	B2	B1	H4	122.441
H3	B1	H4	115.118	H5	B2	H6	115.118

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.055
2	B	-0.055
3	H	0.028
4	H	0.028
5	H	0.028
6	H	0.028

<r²>	28.748
(<r²>)^1/2	5.362

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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