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	hartrees
Energy at 0K	-52.981477
Energy at 298.15K	-52.987400
HF Energy	-52.981477
Nuclear repulsion energy	32.026774

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	2674	2580	0.00	206.13	0.11	0.19
2	A_g	2181	2104	0.00	87.86	0.11	0.19
3	A_g	1201	1159	0.00	15.28	0.75	0.85
4	A_g	799	771	0.00	16.99	0.25	0.40
5	A_u	882	851	0.00	0.00	0.00	0.00
6	B_1g	2762	2665	0.00	89.20	0.75	0.86
7	B_1g	917	885	0.00	1.59	0.75	0.86
8	B_1u	1960	1892	19.28	0.00	0.00	0.00
9	B_1u	1004	968	11.37	0.00	0.00	0.00
10	B_2g	1853	1788	0.00	5.43	0.75	0.86
11	B_2g	888	857	0.00	2.61	0.75	0.86
12	B_2u	2776	2679	132.84	0.00	0.00	0.00
13	B_2u	971	937	0.61	0.00	0.00	0.00
14	B_2u	379	366	10.34	0.00	0.00	0.00
15	B_3g	1104	1066	0.00	39.50	0.75	0.86
16	B_3u	2663	2569	112.87	0.00	0.00	0.00
17	B_3u	1723	1663	471.71	0.00	0.00	0.00
18	B_3u	1204	1162	70.75	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	0.977
H4	0.000	0.000	-0.977
H5	1.460	1.041	0.000
H6	1.460	-1.041	0.000
H7	-1.460	1.041	0.000
H8	-1.460	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7719	1.3187	1.3187	1.1890	1.1890	2.5665	2.5665
B2	1.7719		1.3187	1.3187	2.5665	2.5665	1.1890	1.1890
H3	1.3187	1.3187		1.9537	2.0420	2.0420	2.0420	2.0420
H4	1.3187	1.3187	1.9537		2.0420	2.0420	2.0420	2.0420
H5	1.1890	2.5665	2.0420	2.0420		2.0826	2.9197	3.5863
H6	1.1890	2.5665	2.0420	2.0420	2.0826		3.5863	2.9197
H7	2.5665	1.1890	2.0420	2.0420	2.9197	3.5863		2.0826
H8	2.5665	1.1890	2.0420	2.0420	3.5863	2.9197	2.0826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.413	B1	H4	B2	84.413
H3	B1	H4	95.587	H3	B1	H5	108.922
H3	B1	H6	108.922	H3	B2	H4	95.587
H3	B2	H7	108.922	H3	B2	H8	108.922
H4	B1	H5	108.922	H4	B1	H6	108.922
H4	B2	H7	108.922	H4	B2	H8	108.922
H5	B1	H6	122.276	H7	B2	H8	122.276

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYP/3-21G

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	-0.247
2	B	-0.247
3	H	0.101
4	H	0.101
5	H	0.073
6	H	0.073
7	H	0.073
8	H	0.073

<r²>	33.447
(<r²>)^1/2	5.783

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)