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	hartrees
Energy at 0K	-51.987557
Energy at 298.15K
HF Energy	-51.919249
Nuclear repulsion energy	22.393034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2597	2597	0.00
2	A₁	1219	1219	0.00
3	A₁	867	867	0.00
4	B₁	550	550	0.00
5	B₂	2578	2578	68.98
6	B₂	1158	1158	5.93
7	E	2645	2645	86.58
7	E	2645	2645	86.58
8	E	1005	1005	26.61
8	E	1005	1005	26.61
9	E	405	405	5.22
9	E	405	405	5.22

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.818
B2	0.000	0.000	-0.818
H3	0.000	1.013	1.450
H4	0.000	-1.013	1.450
H5	1.013	0.000	-1.450
H6	-1.013	0.000	-1.450

	B1	B2	H3	H4	H5	H6
B1		1.6358	1.1936	1.1936	2.4835	2.4835
B2	1.6358		2.4835	2.4835	1.1936	1.1936
H3	1.1936	2.4835		2.0253	3.2338	3.2338
H4	1.1936	2.4835	2.0253		3.2338	3.2338
H5	2.4835	1.1936	3.2338	3.2338		2.0253
H6	2.4835	1.1936	3.2338	3.2338	2.0253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.961	B1	B2	H6	121.961
B2	B1	H3	121.961	B2	B1	H4	121.961
H3	B1	H4	116.079	H5	B2	H6	116.079

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

using model chemistry: B2PLYP/aug-cc-pCVTZ

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	0.020
2	B	0.020
3	H	-0.010
4	H	-0.010
5	H	-0.010
6	H	-0.010

	x	y	z
x	4.133	0.000	-0.000
y	0.000	4.133	0.000
z	-0.000	0.000	5.796

<r²>	28.829
(<r²>)^1/2	5.369

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

using model chemistry: B2PLYP/aug-cc-pCVTZ

States and conformations

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