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	hartrees
Energy at 0K	-51.983225
Energy at 298.15K	-51.985567
HF Energy	-51.983225
Nuclear repulsion energy	22.242203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2569	2469	0.00
2	A₁	1176	1130	0.00
3	A₁	873	839	0.00
4	B₁	561	539	0.00
5	B₂	2546	2448	66.46
6	B₂	1099	1056	1.38
7	E	2622	2520	81.63
7	E	2622	2520	81.63
8	E	967	930	22.92
8	E	967	930	22.92
9	E	357	343	1.62
9	E	357	343	1.62

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.817
B2	0.000	0.000	-0.817
H3	0.000	1.025	1.461
H4	0.000	-1.025	1.461
H5	1.025	0.000	-1.461
H6	-1.025	0.000	-1.461

	B1	B2	H3	H4	H5	H6
B1		1.6340	1.2105	1.2105	2.4977	2.4977
B2	1.6340		2.4977	2.4977	1.2105	1.2105
H3	1.2105	2.4977		2.0504	3.2611	3.2611
H4	1.2105	2.4977	2.0504		3.2611	3.2611
H5	2.4977	1.2105	3.2611	3.2611		2.0504
H6	2.4977	1.2105	3.2611	3.2611	2.0504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.117	B1	B2	H6	122.117
B2	B1	H3	122.117	B2	B1	H4	122.117
H3	B1	H4	115.767	H5	B2	H6	115.767

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

using model chemistry: B1B95/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	0.016
2	B	0.016
3	H	-0.008
4	H	-0.008
5	H	-0.008
6	H	-0.008

<r²>	28.816
(<r²>)^1/2	5.368

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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