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	hartrees
Energy at 0K	-52.019796
Energy at 298.15K	-52.022220
HF Energy	-52.019796
Nuclear repulsion energy	22.301918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2595	2470	0.00
2	A₁	1203	1145	0.00
3	A₁	873	831	0.00
4	B₁	556	529	0.00
5	B₂	2572	2448	78.14
6	B₂	1135	1080	2.67
7	E	2645	2517	92.56
7	E	2645	2517	92.56
8	E	988	940	25.63
8	E	988	940	25.63
9	E	395	376	2.35
9	E	395	376	2.35

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.819
B2	0.000	0.000	-0.819
H3	0.000	1.017	1.458
H4	0.000	-1.017	1.458
H5	1.017	0.000	-1.458
H6	-1.017	0.000	-1.458

	B1	B2	H3	H4	H5	H6
B1		1.6388	1.2007	1.2007	2.4942	2.4942
B2	1.6388		2.4942	2.4942	1.2007	1.2007
H3	1.2007	2.4942		2.0332	3.2516	3.2516
H4	1.2007	2.4942	2.0332		3.2516	3.2516
H5	2.4942	1.2007	3.2516	3.2516		2.0332
H6	2.4942	1.2007	3.2516	3.2516	2.0332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.145	B1	B2	H6	122.145
B2	B1	H3	122.145	B2	B1	H4	122.145
H3	B1	H4	115.709	H5	B2	H6	115.709

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.012
2	B	-0.012
3	H	0.006
4	H	0.006
5	H	0.006
6	H	0.006

<r²>	28.879
(<r²>)^1/2	5.374

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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