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	hartrees
Energy at 0K	-52.029694
Energy at 298.15K	-52.032104
HF Energy	-52.029694
Nuclear repulsion energy	22.397034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2567	2468	0.00
2	A₁	1188	1142	0.00
3	A₁	870	837	0.00
4	B₁	570	548	0.00
5	B₂	2546	2449	57.06
6	B₂	1122	1079	1.20
7	E	2615	2514	72.09
7	E	2615	2514	72.09
8	E	981	944	25.00
8	E	981	944	25.00
9	E	380	366	2.68
9	E	380	366	2.68

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.814
B2	0.000	0.000	-0.814
H3	0.000	1.015	1.452
H4	0.000	-1.015	1.452
H5	1.015	0.000	-1.452
H6	-1.015	0.000	-1.452

	B1	B2	H3	H4	H5	H6
B1		1.6271	1.1989	1.1989	2.4823	2.4823
B2	1.6271		2.4823	2.4823	1.1989	1.1989
H3	1.1989	2.4823		2.0299	3.2389	3.2389
H4	1.1989	2.4823	2.0299		3.2389	3.2389
H5	2.4823	1.1989	3.2389	3.2389		2.0299
H6	2.4823	1.1989	3.2389	3.2389	2.0299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.163	B1	B2	H6	122.163
B2	B1	H3	122.163	B2	B1	H4	122.163
H3	B1	H4	115.673	H5	B2	H6	115.673

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

using model chemistry: B3PW91/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	-0.095
2	B	-0.095
3	H	0.047
4	H	0.047
5	H	0.047
6	H	0.047

<r²>	28.663
(<r²>)^1/2	5.354

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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