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	hartrees
Energy at 0K	-52.028364
Energy at 298.15K	-52.030731
HF Energy	-52.028364
Nuclear repulsion energy	22.310841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2507	2507	0.00
2	A₁	1163	1163	0.00
3	A₁	857	857	0.00
4	B₁	567	567	0.00
5	B₂	2486	2486	62.27
6	B₂	1100	1100	0.86
7	E	2546	2546	80.49
7	E	2546	2546	80.49
8	E	967	967	22.88
8	E	967	967	22.88
9	E	369	369	2.89
9	E	369	369	2.89

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.816
B2	0.000	0.000	-0.816
H3	0.000	1.018	1.459
H4	0.000	-1.018	1.459
H5	1.018	0.000	-1.459
H6	-1.018	0.000	-1.459

	B1	B2	H3	H4	H5	H6
B1		1.6315	1.2046	1.2046	2.4926	2.4926
B2	1.6315		2.4926	2.4926	1.2046	1.2046
H3	1.2046	2.4926		2.0363	3.2548	3.2548
H4	1.2046	2.4926	2.0363		3.2548	3.2548
H5	2.4926	1.2046	3.2548	3.2548		2.0363
H6	2.4926	1.2046	3.2548	3.2548	2.0363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.303	B1	B2	H6	122.303
B2	B1	H3	122.303	B2	B1	H4	122.303
H3	B1	H4	115.393	H5	B2	H6	115.393

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

using model chemistry: B97D3/cc-pVQZ

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	0.312
2	B	0.312
3	H	-0.156
4	H	-0.156
5	H	-0.156
6	H	-0.156

<r²>	28.922
(<r²>)^1/2	5.378

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

using model chemistry: B97D3/cc-pVQZ

States and conformations

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