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	hartrees
Energy at 0K	-51.942975
Energy at 298.15K	-51.945264
HF Energy	-51.942975
Nuclear repulsion energy	22.375455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2509	2480	0.00
2	A₁	1140	1127	0.00
3	A₁	869	859	0.00
4	B₁	590	584	0.00
5	B₂	2489	2461	42.36
6	B₂	1069	1058	0.19
7	E	2553	2524	59.46
7	E	2553	2524	59.46
8	E	947	936	19.90
8	E	947	936	19.90
9	E	330	326	1.38
9	E	330	326	1.38

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.809
B2	0.000	0.000	-0.809
H3	0.000	1.019	1.457
H4	0.000	-1.019	1.457
H5	1.019	0.000	-1.457
H6	-1.019	0.000	-1.457

	B1	B2	H3	H4	H5	H6
B1		1.6182	1.2069	1.2069	2.4842	2.4842
B2	1.6182		2.4842	2.4842	1.2069	1.2069
H3	1.2069	2.4842		2.0371	3.2500	3.2500
H4	1.2069	2.4842	2.0371		3.2500	3.2500
H5	2.4842	1.2069	3.2500	3.2500		2.0371
H6	2.4842	1.2069	3.2500	3.2500	2.0371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.447	B1	B2	H6	122.447
B2	B1	H3	122.447	B2	B1	H4	122.447
H3	B1	H4	115.106	H5	B2	H6	115.106

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.032
2	B	-0.032
3	H	0.016
4	H	0.016
5	H	0.016
6	H	0.016

<r²>	28.760
(<r²>)^1/2	5.363

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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