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	hartrees
Energy at 0K	-52.031161
Energy at 298.15K
HF Energy	-52.031161
Nuclear repulsion energy	22.396957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2564	2564	0.00
2	A₁	1186	1186	0.00
3	A₁	868	868	0.00
4	B₁	570	570	0.00
5	B₂	2543	2543	57.12
6	B₂	1121	1121	1.21
7	E	2611	2611	73.65
7	E	2611	2611	73.65
8	E	980	980	24.10
8	E	980	980	24.10
9	E	379	379	2.83
9	E	379	379	2.83

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.813
B2	0.000	0.000	-0.813
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		1.6269	1.1991	1.1991	2.4821	2.4821
B2	1.6269		2.4821	2.4821	1.1991	1.1991
H3	1.1991	2.4821		2.0303	3.2388	3.2388
H4	1.1991	2.4821	2.0303		3.2388	3.2388
H5	2.4821	1.1991	3.2388	3.2388		2.0303
H6	2.4821	1.1991	3.2388	3.2388	2.0303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.156	B1	B2	H6	122.156
B2	B1	H3	122.156	B2	B1	H4	122.156
H3	B1	H4	115.688	H5	B2	H6	115.688

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

using model chemistry: B3PW91/aug-cc-pCVTZ

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	-0.097
2	B	-0.097
3	H	0.048
4	H	0.048
5	H	0.048
6	H	0.048

<r²>	28.657
(<r²>)^1/2	5.353

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

using model chemistry: B3PW91/aug-cc-pCVTZ

States and conformations

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