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	hartrees
Energy at 0K	-52.951025
Energy at 298.15K	-52.956714
HF Energy	-52.951025
Nuclear repulsion energy	32.249499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2562	2533	0.00
2	A_g	2172	2147	0.00
3	A_g	1134	1121	0.00
4	A_g	825	815	0.00
5	A_u	836	826	0.00
6	B_1g	2644	2613	0.00
7	B_1g	899	889	0.00
8	B_1u	2050	2026	0.56
9	B_1u	934	923	10.59
10	B_2g	1892	1870	0.00
11	B_2g	884	874	0.00
12	B_2u	2658	2627	120.76
13	B_2u	822	812	0.80
14	B_2u	268	265	21.23
15	B_3g	897	887	0.00
16	B_3u	2551	2521	118.88
17	B_3u	1693	1674	277.93
18	B_3u	1133	1120	34.83

Atom	x (Å)	y (Å)	z (Å)
B1	0.863	0.000	0.000
B2	-0.863	0.000	0.000
H3	0.000	0.000	0.988
H4	0.000	0.000	-0.988
H5	1.450	1.044	0.000
H6	1.450	-1.044	0.000
H7	-1.450	1.044	0.000
H8	-1.450	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7261	1.3120	1.3120	1.1975	1.1975	2.5375	2.5375
B2	1.7261		1.3120	1.3120	2.5375	2.5375	1.1975	1.1975
H3	1.3120	1.3120		1.9763	2.0416	2.0416	2.0416	2.0416
H4	1.3120	1.3120	1.9763		2.0416	2.0416	2.0416	2.0416
H5	1.1975	2.5375	2.0416	2.0416		2.0877	2.8996	3.5730
H6	1.1975	2.5375	2.0416	2.0416	2.0877		3.5730	2.8996
H7	2.5375	1.1975	2.0416	2.0416	2.8996	3.5730		2.0877
H8	2.5375	1.1975	2.0416	2.0416	3.5730	2.8996	2.0877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	82.268	B1	H4	B2	82.268
H3	B1	H4	97.732	H3	B1	H5	108.804
H3	B1	H6	108.804	H3	B2	H4	97.732
H3	B2	H7	108.804	H3	B2	H8	108.804
H4	B1	H5	108.804	H4	B1	H6	108.804
H4	B2	H7	108.804	H4	B2	H8	108.804
H5	B1	H6	121.320	H7	B2	H8	121.320

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: LSDA/TZVP

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	-0.249
2	B	-0.249
3	H	0.134
4	H	0.134
5	H	0.058
6	H	0.058
7	H	0.058
8	H	0.058

<r²>	32.992
(<r²>)^1/2	5.744

All results from a given calculation for B2H6 (Diborane)

using model chemistry: LSDA/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)