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	hartrees
Energy at 0K	-52.012346
Energy at 298.15K	-52.014724
HF Energy	-52.012346
Nuclear repulsion energy	22.399388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2518	2510	0.00
2	A₁	1163	1159	0.00
3	A₁	865	862	0.00
4	B₁	579	578	0.00
5	B₂	2500	2491	51.50
6	B₂	1102	1098	0.19
7	E	2555	2546	72.39
7	E	2555	2546	72.39
8	E	971	967	22.03
8	E	971	967	22.03
9	E	367	365	2.72
9	E	367	365	2.72

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.811
B2	0.000	0.000	-0.811
H3	0.000	1.014	1.455
H4	0.000	-1.014	1.455
H5	1.014	0.000	-1.455
H6	-1.014	0.000	-1.455

	B1	B2	H3	H4	H5	H6
B1		1.6224	1.2015	1.2015	2.4830	2.4830
B2	1.6224		2.4830	2.4830	1.2015	1.2015
H3	1.2015	2.4830		2.0287	3.2446	3.2446
H4	1.2015	2.4830	2.0287		3.2446	3.2446
H5	2.4830	1.2015	3.2446	3.2446		2.0287
H6	2.4830	1.2015	3.2446	3.2446	2.0287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.409	B1	B2	H6	122.409
B2	B1	H3	122.409	B2	B1	H4	122.409
H3	B1	H4	115.181	H5	B2	H6	115.181

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

using model chemistry: BLYP/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	0.052
2	B	0.052
3	H	-0.026
4	H	-0.026
5	H	-0.026
6	H	-0.026

<r²>	28.846
(<r²>)^1/2	5.371

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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