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	hartrees
Energy at 0K	-53.197604
Energy at 298.15K	-53.203427
HF Energy	-53.197604
Nuclear repulsion energy	31.945027

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	2608	2608	0.00	316.70	0.07	0.12
2	A_g	2173	2173	0.00	92.38	0.04	0.08
3	A_g	1176	1176	0.00	6.78	0.64	0.78
4	A_g	812	812	0.00	19.09	0.15	0.26
5	A_u	836	836	0.00	0.00	0.00	0.00
6	B_1g	2689	2689	0.00	122.75	0.75	0.86
7	B_1g	920	920	0.00	0.45	0.75	0.86
8	B_1u	2028	2028	4.44	0.00	0.00	0.00
9	B_1u	971	971	20.29	0.00	0.00	0.00
10	B_2g	1877	1877	0.00	3.76	0.75	0.86
11	B_2g	886	886	0.00	0.01	0.75	0.86
12	B_2u	2705	2705	165.09	0.00	0.00	0.00
13	B_2u	898	898	0.06	0.00	0.00	0.00
14	B_2u	324	324	16.81	0.00	0.00	0.00
15	B_3g	984	984	0.00	6.36	0.75	0.86
16	B_3u	2592	2592	147.01	0.00	0.00	0.00
17	B_3u	1704	1704	419.29	0.00	0.00	0.00
18	B_3u	1165	1165	62.31	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.881	0.000	0.000
B2	-0.881	0.000	0.000
H3	0.000	0.000	0.988
H4	0.000	0.000	-0.988
H5	1.463	1.048	0.000
H6	1.463	-1.048	0.000
H7	-1.463	1.048	0.000
H8	-1.463	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7626	1.3241	1.3241	1.1982	1.1982	2.5675	2.5675
B2	1.7626		1.3241	1.3241	2.5675	2.5675	1.1982	1.1982
H3	1.3241	1.3241		1.9764	2.0527	2.0527	2.0527	2.0527
H4	1.3241	1.3241	1.9764		2.0527	2.0527	2.0527	2.0527
H5	1.1982	2.5675	2.0527	2.0527		2.0953	2.9254	3.5983
H6	1.1982	2.5675	2.0527	2.0527	2.0953		3.5983	2.9254
H7	2.5675	1.1982	2.0527	2.0527	2.9254	3.5983		2.0953
H8	2.5675	1.1982	2.0527	2.0527	3.5983	2.9254	2.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.455	B1	H4	B2	83.455
H3	B1	H4	96.545	H3	B1	H5	108.842
H3	B1	H6	108.842	H3	B2	H4	96.545
H3	B2	H7	108.842	H3	B2	H8	108.842
H4	B1	H5	108.842	H4	B1	H6	108.842
H4	B2	H7	108.842	H4	B2	H8	108.842
H5	B1	H6	121.946	H7	B2	H8	121.946

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	-2.350
2	B	-2.350
3	H	0.562
4	H	0.562
5	H	0.894
6	H	0.894
7	H	0.894
8	H	0.894

<r²>	33.462
(<r²>)^1/2	5.785

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)