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	hartrees
Energy at 0K	-52.004705
Energy at 298.15K	-52.007198
HF Energy	-52.004705
Nuclear repulsion energy	22.327840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2599	2460	0.00
2	A₁	1215	1150	0.00
3	A₁	893	845	0.00
4	B₁	568	538	0.00
5	B₂	2573	2436	74.11
6	B₂	1157	1095	1.56
7	E	2651	2509	86.38
7	E	2651	2509	86.38
8	E	993	940	28.00
8	E	993	940	28.00
9	E	424	401	1.23
9	E	424	401	1.23

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.817
B2	0.000	0.000	-0.817
H3	0.000	1.016	1.458
H4	0.000	-1.016	1.458
H5	1.016	0.000	-1.458
H6	-1.016	0.000	-1.458

	B1	B2	H3	H4	H5	H6
B1		1.6338	1.2013	1.2013	2.4914	2.4914
B2	1.6338		2.4914	2.4914	1.2013	1.2013
H3	1.2013	2.4914		2.0319	3.2506	3.2506
H4	1.2013	2.4914	2.0319		3.2506	3.2506
H5	2.4914	1.2013	3.2506	3.2506		2.0319
H6	2.4914	1.2013	3.2506	3.2506	2.0319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.251	B1	B2	H6	122.251
B2	B1	H3	122.251	B2	B1	H4	122.251
H3	B1	H4	115.499	H5	B2	H6	115.499

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

using model chemistry: mPW1PW91/6-31G

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	0.020
2	B	0.020
3	H	-0.010
4	H	-0.010
5	H	-0.010
6	H	-0.010

<r²>	28.601
(<r²>)^1/2	5.348

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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