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	hartrees
Energy at 0K	-52.937878
Energy at 298.15K	-52.943556
HF Energy	-52.937878
Nuclear repulsion energy	32.155365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2578	2537	0.00
2	A_g	2171	2136	0.00
3	A_g	1132	1114	0.00
4	A_g	820	807	0.00
5	A_u	829	816	0.00
6	B_1g	2663	2620	0.00
7	B_1g	898	884	0.00
8	B_1u	2044	2012	0.12
9	B_1u	938	923	17.19
10	B_2g	1886	1856	0.00
11	B_2g	878	864	0.00
12	B_2u	2675	2632	97.19
13	B_2u	822	809	1.16
14	B_2u	269	265	22.01
15	B_3g	893	879	0.00
16	B_3u	2567	2526	112.22
17	B_3u	1694	1667	267.88
18	B_3u	1134	1115	36.74

Atom	x (Å)	y (Å)	z (Å)
B1	0.868	0.000	0.000
B2	-0.868	0.000	0.000
H3	0.000	0.000	0.988
H4	0.000	0.000	-0.988
H5	1.451	1.048	0.000
H6	1.451	-1.048	0.000
H7	-1.451	1.048	0.000
H8	-1.451	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7363	1.3156	1.3156	1.1989	1.1989	2.5445	2.5445
B2	1.7363		1.3156	1.3156	2.5445	2.5445	1.1989	1.1989
H3	1.3156	1.3156		1.9770	2.0444	2.0444	2.0444	2.0444
H4	1.3156	1.3156	1.9770		2.0444	2.0444	2.0444	2.0444
H5	1.1989	2.5445	2.0444	2.0444		2.0958	2.9012	3.5790
H6	1.1989	2.5445	2.0444	2.0444	2.0958		3.5790	2.9012
H7	2.5445	1.1989	2.0444	2.0444	2.9012	3.5790		2.0958
H8	2.5445	1.1989	2.0444	2.0444	3.5790	2.9012	2.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	82.582	B1	H4	B2	82.582
H3	B1	H4	97.418	H3	B1	H5	108.698
H3	B1	H6	108.698	H3	B2	H4	97.418
H3	B2	H7	108.698	H3	B2	H8	108.698
H4	B1	H5	108.698	H4	B1	H6	108.698
H4	B2	H7	108.698	H4	B2	H8	108.698
H5	B1	H6	121.867	H7	B2	H8	121.867

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.226
2	B	-0.226
3	H	0.191
4	H	0.191
5	H	0.018
6	H	0.018
7	H	0.018
8	H	0.018

<r²>	32.788
(<r²>)^1/2	5.726

All results from a given calculation for B2H6 (Diborane)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)