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	hartrees
Energy at 0K	-52.023663
Energy at 298.15K	-52.026138
HF Energy	-52.023663
Nuclear repulsion energy	22.236927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2576	2454	0.00
2	A₁	1214	1157	0.00
3	A₁	864	823	0.00
4	B₁	540	514	0.00
5	B₂	2552	2431	94.89
6	B₂	1149	1095	5.75
7	E	2627	2503	105.39
7	E	2627	2503	105.39
8	E	992	945	28.03
8	E	992	945	28.03
9	E	423	403	3.46
9	E	423	403	3.46

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.825
B2	0.000	0.000	-0.825
H3	0.000	1.020	1.458
H4	0.000	-1.020	1.458
H5	1.020	0.000	-1.458
H6	-1.020	0.000	-1.458

	B1	B2	H3	H4	H5	H6
B1		1.6496	1.2010	1.2010	2.5006	2.5006
B2	1.6496		2.5006	2.5006	1.2010	1.2010
H3	1.2010	2.5006		2.0408	3.2538	3.2538
H4	1.2010	2.5006	2.0408		3.2538	3.2538
H5	2.5006	1.2010	3.2538	3.2538		2.0408
H6	2.5006	1.2010	3.2538	3.2538	2.0408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	121.828	B1	B2	H6	121.828
B2	B1	H3	121.828	B2	B1	H4	121.828
H3	B1	H4	116.343	H5	B2	H6	116.343

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

using model chemistry: wB97X-D/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	0.005
2	B	0.005
3	H	-0.002
4	H	-0.002
5	H	-0.002
6	H	-0.002

<r²>	29.042
(<r²>)^1/2	5.389

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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