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	hartrees
Energy at 0K	-52.046398
Energy at 298.15K	-52.048819
HF Energy	-52.046398
Nuclear repulsion energy	22.271542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2561	2561	0.00
2	A₁	1184	1184	0.00
3	A₁	869	869	0.00
4	B₁	559	559	0.00
5	B₂	2540	2540	62.36
6	B₂	1119	1119	2.38
7	E	2608	2608	82.86
7	E	2608	2608	82.86
8	E	988	988	23.45
8	E	988	988	23.45
9	E	387	387	4.03
9	E	387	387	4.03

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.818
B2	0.000	0.000	-0.818
H3	0.000	1.021	1.460
H4	0.000	-1.021	1.460
H5	1.021	0.000	-1.460
H6	-1.021	0.000	-1.460

	B1	B2	H3	H4	H5	H6
B1		1.6364	1.2056	1.2056	2.4963	2.4963
B2	1.6364		2.4963	2.4963	1.2056	1.2056
H3	1.2056	2.4963		2.0410	3.2572	3.2572
H4	1.2056	2.4963	2.0410		3.2572	3.2572
H5	2.4963	1.2056	3.2572	3.2572		2.0410
H6	2.4963	1.2056	3.2572	3.2572	2.0410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.167	B1	B2	H6	122.167
B2	B1	H3	122.167	B2	B1	H4	122.167
H3	B1	H4	115.667	H5	B2	H6	115.667

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

using model chemistry: B3LYP/daug-cc-pVDZ

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	-1.606
2	B	-1.606
3	H	0.803
4	H	0.803
5	H	0.803
6	H	0.803

<r²>	29.065
(<r²>)^1/2	5.391

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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