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	hartrees
Energy at 0K	-52.062671
Energy at 298.15K	-52.065108
HF Energy	-52.062671
Nuclear repulsion energy	22.443952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2572	2487	0.00
2	A₁	1199	1159	0.00
3	A₁	871	842	0.00
4	B₁	567	548	0.00
5	B₂	2551	2467	59.45
6	B₂	1137	1100	2.04
7	E	2613	2527	78.98
7	E	2613	2527	78.98
8	E	995	962	25.18
8	E	995	962	25.18
9	E	392	380	3.94
9	E	392	380	3.94

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.813
B2	0.000	0.000	-0.813
H3	0.000	1.011	1.449
H4	0.000	-1.011	1.449
H5	1.011	0.000	-1.449
H6	-1.011	0.000	-1.449

	B1	B2	H3	H4	H5	H6
B1		1.6261	1.1947	1.1947	2.4778	2.4778
B2	1.6261		2.4778	2.4778	1.1947	1.1947
H3	1.1947	2.4778		2.0230	3.2315	3.2315
H4	1.1947	2.4778	2.0230		3.2315	3.2315
H5	2.4778	1.1947	3.2315	3.2315		2.0230
H6	2.4778	1.1947	3.2315	3.2315	2.0230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.153	B1	B2	H6	122.153
B2	B1	H3	122.153	B2	B1	H4	122.153
H3	B1	H4	115.695	H5	B2	H6	115.695

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

using model chemistry: B3LYP/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	-0.225
2	B	-0.225
3	H	0.113
4	H	0.113
5	H	0.113
6	H	0.113

<r²>	28.714
(<r²>)^1/2	5.359

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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