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	hartrees
Energy at 0K	-52.032165
Energy at 298.15K	-52.034579
HF Energy	-52.032165
Nuclear repulsion energy	22.401493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2577	2469	0.00
2	A₁	1193	1143	0.00
3	A₁	871	834	0.00
4	B₁	567	544	0.00
5	B₂	2557	2450	58.02
6	B₂	1128	1080	1.70
7	E	2627	2517	74.06
7	E	2627	2517	74.06
8	E	984	943	24.57
8	E	984	943	24.57
9	E	382	366	3.11
9	E	382	366	3.11

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.814
B2	0.000	0.000	-0.814
H3	0.000	1.015	1.451
H4	0.000	-1.015	1.451
H5	1.015	0.000	-1.451
H6	-1.015	0.000	-1.451

	B1	B2	H3	H4	H5	H6
B1		1.6281	1.1979	1.1979	2.4816	2.4816
B2	1.6281		2.4816	2.4816	1.1979	1.1979
H3	1.1979	2.4816		2.0295	3.2367	3.2367
H4	1.1979	2.4816	2.0295		3.2367	3.2367
H5	2.4816	1.1979	3.2367	3.2367		2.0295
H6	2.4816	1.1979	3.2367	3.2367	2.0295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.099	B1	B2	H6	122.099
B2	B1	H3	122.099	B2	B1	H4	122.099
H3	B1	H4	115.801	H5	B2	H6	115.801

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.087
2	B	-0.087
3	H	0.044
4	H	0.044
5	H	0.044
6	H	0.044

<r²>	28.664
(<r²>)^1/2	5.354

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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