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	hartrees
Energy at 0K	-53.267951
Energy at 298.15K	-53.273802
HF Energy	-53.267951
Nuclear repulsion energy	32.085679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2636	2527	0.00
2	A_g	2205	2114	0.00
3	A_g	1200	1150	0.00
4	A_g	815	781	0.00
5	A_u	850	814	0.00
6	B_1g	2716	2603	0.00
7	B_1g	937	898	0.00
8	B_1u	2040	1955	12.97
9	B_1u	988	947	18.06
10	B_2g	1882	1804	0.00
11	B_2g	896	858	0.00
12	B_2u	2730	2616	167.17
13	B_2u	933	894	0.18
14	B_2u	339	325	14.27
15	B_3g	1014	972	0.00
16	B_3u	2622	2513	145.84
17	B_3u	1722	1650	409.46
18	B_3u	1194	1144	64.71

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.459	1.041	0.000
H6	1.459	-1.041	0.000
H7	-1.459	1.041	0.000
H8	-1.459	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7584	1.3166	1.3166	1.1918	1.1918	2.5597	2.5597
B2	1.7584		1.3166	1.3166	2.5597	2.5597	1.1918	1.1918
H3	1.3166	1.3166		1.9599	2.0429	2.0429	2.0429	2.0429
H4	1.3166	1.3166	1.9599		2.0429	2.0429	2.0429	2.0429
H5	1.1918	2.5597	2.0429	2.0429		2.0823	2.9184	3.5851
H6	1.1918	2.5597	2.0429	2.0429	2.0823		3.5851	2.9184
H7	2.5597	1.1918	2.0429	2.0429	2.9184	3.5851		2.0823
H8	2.5597	1.1918	2.0429	2.0429	3.5851	2.9184	2.0823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.794	B1	H4	B2	83.794
H3	B1	H4	96.206	H3	B1	H5	108.964
H3	B1	H6	108.964	H3	B2	H4	96.206
H3	B2	H7	108.964	H3	B2	H8	108.964
H4	B1	H5	108.964	H4	B1	H6	108.964
H4	B2	H7	108.964	H4	B2	H8	108.964
H5	B1	H6	121.759	H7	B2	H8	121.759

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3PW91/6-31G**

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	-0.050
2	B	-0.050
3	H	0.066
4	H	0.066
5	H	-0.008
6	H	-0.008
7	H	-0.008
8	H	-0.008

<r²>	32.982
(<r²>)^1/2	5.743

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)