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	hartrees
Energy at 0K	-52.065242
Energy at 298.15K	-52.067682
HF Energy	-52.065242
Nuclear repulsion energy	22.350753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2570	2488	0.00
2	A₁	1209	1171	0.00
3	A₁	867	840	0.00
4	B₁	565	547	0.00
5	B₂	2549	2468	65.35
6	B₂	1149	1113	2.79
7	E	2611	2528	82.26
7	E	2611	2528	82.26
8	E	996	964	24.98
8	E	996	964	24.98
9	E	392	380	3.54
9	E	392	380	3.54

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.819
B2	0.000	0.000	-0.819
H3	0.000	1.017	1.453
H4	0.000	-1.017	1.453
H5	1.017	0.000	-1.453
H6	-1.017	0.000	-1.453

	B1	B2	H3	H4	H5	H6
B1		1.6390	1.1979	1.1979	2.4892	2.4892
B2	1.6390		2.4892	2.4892	1.1979	1.1979
H3	1.1979	2.4892		2.0340	3.2416	3.2416
H4	1.1979	2.4892	2.0340		3.2416	3.2416
H5	2.4892	1.1979	3.2416	3.2416		2.0340
H6	2.4892	1.1979	3.2416	3.2416	2.0340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.901	B1	B2	H6	121.901
B2	B1	H3	121.901	B2	B1	H4	121.901
H3	B1	H4	116.198	H5	B2	H6	116.198

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

using model chemistry: TPSSh/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	-0.025
2	B	-0.025
3	H	0.012
4	H	0.012
5	H	0.012
6	H	0.012

<r²>	28.789
(<r²>)^1/2	5.366

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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