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	hartrees
Energy at 0K	-53.202857
Energy at 298.15K	-53.208706
HF Energy	-53.202857
Nuclear repulsion energy	32.104236

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	2634	2515	0.00	264.63	0.12	0.21
2	A_g	2213	2113	0.00	87.81	0.07	0.13
3	A_g	1193	1139	0.00	11.31	0.70	0.82
4	A_g	822	784	0.00	17.20	0.21	0.34
5	A_u	850	812	0.00	0.00	0.00	0.00
6	B_1g	2710	2588	0.00	124.55	0.75	0.86
7	B_1g	935	892	0.00	1.39	0.75	0.86
8	B_1u	2056	1963	7.80	0.00	0.00	0.00
9	B_1u	984	940	14.81	0.00	0.00	0.00
10	B_2g	1893	1808	0.00	4.82	0.75	0.86
11	B_2g	899	858	0.00	4.18	0.75	0.86
12	B_2u	2725	2602	190.39	0.00	0.00	0.00
13	B_2u	925	883	0.46	0.00	0.00	0.00
14	B_2u	336	320	13.53	0.00	0.00	0.00
15	B_3g	1007	962	0.00	22.26	0.75	0.86
16	B_3u	2619	2500	156.32	0.00	0.00	0.00
17	B_3u	1725	1647	428.67	0.00	0.00	0.00
18	B_3u	1186	1132	65.62	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.457	1.042	0.000
H6	1.457	-1.042	0.000
H7	-1.457	1.042	0.000
H8	-1.457	-1.042	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7538	1.3164	1.3164	1.1928	1.1928	2.5561	2.5561
B2	1.7538		1.3164	1.3164	2.5561	2.5561	1.1928	1.1928
H3	1.3164	1.3164		1.9638	2.0429	2.0429	2.0429	2.0429
H4	1.3164	1.3164	1.9638		2.0429	2.0429	2.0429	2.0429
H5	1.1928	2.5561	2.0429	2.0429		2.0845	2.9141	3.5828
H6	1.1928	2.5561	2.0429	2.0429	2.0845		3.5828	2.9141
H7	2.5561	1.1928	2.0429	2.0429	2.9141	3.5828		2.0845
H8	2.5561	1.1928	2.0429	2.0429	3.5828	2.9141	2.0845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.534	B1	H4	B2	83.534
H3	B1	H4	96.466	H3	B1	H5	108.903
H3	B1	H6	108.903	H3	B2	H4	96.466
H3	B2	H7	108.903	H3	B2	H8	108.903
H4	B1	H5	108.903	H4	B1	H6	108.903
H4	B2	H7	108.903	H4	B2	H8	108.903
H5	B1	H6	121.797	H7	B2	H8	121.797

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.109
2	B	-0.109
3	H	0.066
4	H	0.066
5	H	0.022
6	H	0.022
7	H	0.022
8	H	0.022

<r²>	33.196
(<r²>)^1/2	5.762

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)