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	hartrees
Energy at 0K	-52.000493
Energy at 298.15K	-52.002889
HF Energy	-52.000493
Nuclear repulsion energy	22.458633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2576	2576	0.00
2	A₁	1195	1195	0.00
3	A₁	873	873	0.00
4	B₁	573	573	0.00
5	B₂	2554	2554	61.02
6	B₂	1129	1129	2.09
7	E	2621	2621	78.68
7	E	2621	2621	78.68
8	E	981	981	24.91
8	E	981	981	24.91
9	E	373	373	3.50
9	E	373	373	3.50

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.812
B2	0.000	0.000	-0.812
H3	0.000	1.012	1.447
H4	0.000	-1.012	1.447
H5	1.012	0.000	-1.447
H6	-1.012	0.000	-1.447

	B1	B2	H3	H4	H5	H6
B1		1.6233	1.1952	1.1952	2.4753	2.4753
B2	1.6233		2.4753	2.4753	1.1952	1.1952
H3	1.1952	2.4753		2.0245	3.2291	3.2291
H4	1.1952	2.4753	2.0245		3.2291	3.2291
H5	2.4753	1.1952	3.2291	3.2291		2.0245
H6	2.4753	1.1952	3.2291	3.2291	2.0245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.124	B1	B2	H6	122.124
B2	B1	H3	122.124	B2	B1	H4	122.124
H3	B1	H4	115.753	H5	B2	H6	115.753

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

using model chemistry: B1B95/6-311+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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HF vs MP2 Bad vib. Calc. vs exp. 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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	-0.230
2	B	-0.230
3	H	0.115
4	H	0.115
5	H	0.115
6	H	0.115

<r²>	28.588
(<r²>)^1/2	5.347

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

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

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