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	hartrees
Energy at 0K	-52.045933
Energy at 298.15K	-52.048344
HF Energy	-52.045933
Nuclear repulsion energy	22.261047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2563	2487	0.00
2	A₁	1185	1150	0.00
3	A₁	868	842	0.00
4	B₁	554	538	0.00
5	B₂	2540	2465	61.33
6	B₂	1120	1087	2.57
7	E	2611	2533	81.70
7	E	2611	2533	81.70
8	E	986	957	22.98
8	E	986	957	22.98
9	E	385	374	3.99
9	E	385	374	3.99

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.819
B2	0.000	0.000	-0.819
H3	0.000	1.022	1.460
H4	0.000	-1.022	1.460
H5	1.022	0.000	-1.460
H6	-1.022	0.000	-1.460

	B1	B2	H3	H4	H5	H6
B1		1.6371	1.2062	1.2062	2.4970	2.4970
B2	1.6371		2.4970	2.4970	1.2062	1.2062
H3	1.2062	2.4970		2.0433	3.2576	3.2576
H4	1.2062	2.4970	2.0433		3.2576	3.2576
H5	2.4970	1.2062	3.2576	3.2576		2.0433
H6	2.4970	1.2062	3.2576	3.2576	2.0433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H5	122.116	B1	B2	H6	122.116
B2	B1	H3	122.116	B2	B1	H4	122.116
H3	B1	H4	115.768	H5	B2	H6	115.768

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-1.545
2	B	-1.545
3	H	0.773
4	H	0.773
5	H	0.773
6	H	0.773

<r²>	29.088
(<r²>)^1/2	5.393

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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