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	hartrees
Energy at 0K	-53.273893
Energy at 298.15K	-53.279702
HF Energy	-53.273893
Nuclear repulsion energy	31.944069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2563	2527	0.00	287.79	0.09	0.16
2	A_g	2123	2093	0.00	76.09	0.07	0.12
3	A_g	1171	1154	0.00	8.23	0.70	0.83
4	A_g	774	763	0.00	18.66	0.16	0.28
5	A_u	828	816	0.00	0.00	0.00	0.00
6	B_1g	2637	2600	0.00	121.64	0.75	0.86
7	B_1g	918	905	0.00	0.82	0.75	0.86
8	B_1u	1975	1948	6.45	0.00	0.00	0.00
9	B_1u	969	955	21.06	0.00	0.00	0.00
10	B_2g	1828	1802	0.00	3.26	0.75	0.86
11	B_2g	874	862	0.00	0.53	0.75	0.86
12	B_2u	2652	2615	181.38	0.00	0.00	0.00
13	B_2u	910	898	0.20	0.00	0.00	0.00
14	B_2u	332	328	16.05	0.00	0.00	0.00
15	B_3g	978	964	0.00	15.39	0.75	0.86
16	B_3u	2551	2515	151.08	0.00	0.00	0.00
17	B_3u	1664	1641	413.13	0.00	0.00	0.00
18	B_3u	1164	1148	74.77	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.886	0.000	0.000
B2	-0.886	0.000	0.000
H3	0.000	0.000	0.983
H4	0.000	0.000	-0.983
H5	1.465	1.044	0.000
H6	1.465	-1.044	0.000
H7	-1.465	1.044	0.000
H8	-1.465	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7721	1.3232	1.3232	1.1934	1.1934	2.5721	2.5721
B2	1.7721		1.3232	1.3232	2.5721	2.5721	1.1934	1.1934
H3	1.3232	1.3232		1.9655	2.0495	2.0495	2.0495	2.0495
H4	1.3232	1.3232	1.9655		2.0495	2.0495	2.0495	2.0495
H5	1.1934	2.5721	2.0495	2.0495		2.0875	2.9294	3.5971
H6	1.1934	2.5721	2.0495	2.0495	2.0875		3.5971	2.9294
H7	2.5721	1.1934	2.0495	2.0495	2.9294	3.5971		2.0875
H8	2.5721	1.1934	2.0495	2.0495	3.5971	2.9294	2.0875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.077	B1	H4	B2	84.077
H3	B1	H4	95.923	H3	B1	H5	108.946
H3	B1	H6	108.946	H3	B2	H4	95.923
H3	B2	H7	108.946	H3	B2	H8	108.946
H4	B1	H5	108.946	H4	B1	H6	108.946
H4	B2	H7	108.946	H4	B2	H8	108.946
H5	B1	H6	121.994	H7	B2	H8	121.994

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/cc-pVTZ

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	-0.179
2	B	-0.179
3	H	0.113
4	H	0.113
5	H	0.033
6	H	0.033
7	H	0.033
8	H	0.033

<r²>	33.526
(<r²>)^1/2	5.790

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)