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	hartrees
Energy at 0K	-53.195313
Energy at 298.15K	-53.201151
HF Energy	-53.195313
Nuclear repulsion energy	32.082294

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	2653	2523	0.00	213.79	0.13	0.23
2	A_g	2225	2116	0.00	79.44	0.09	0.16
3	A_g	1198	1139	0.00	14.55	0.73	0.84
4	A_g	820	779	0.00	16.20	0.22	0.36
5	A_u	855	813	0.00	0.00	0.00	0.00
6	B_1g	2734	2600	0.00	103.10	0.75	0.86
7	B_1g	939	893	0.00	1.93	0.75	0.86
8	B_1u	2070	1968	12.32	0.00	0.00	0.00
9	B_1u	990	942	16.66	0.00	0.00	0.00
10	B_2g	1903	1810	0.00	5.15	0.75	0.86
11	B_2g	900	856	0.00	4.81	0.75	0.86
12	B_2u	2747	2613	166.05	0.00	0.00	0.00
13	B_2u	941	895	0.35	0.00	0.00	0.00
14	B_2u	327	311	13.76	0.00	0.00	0.00
15	B_3g	1032	982	0.00	36.90	0.75	0.86
16	B_3u	2639	2509	143.18	0.00	0.00	0.00
17	B_3u	1742	1657	426.40	0.00	0.00	0.00
18	B_3u	1192	1134	65.62	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.878	0.000	0.000
B2	-0.878	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.457	1.043	0.000
H6	1.457	-1.043	0.000
H7	-1.457	1.043	0.000
H8	-1.457	-1.043	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7559	1.3172	1.3172	1.1934	1.1934	2.5578	2.5578
B2	1.7559		1.3172	1.3172	2.5578	2.5578	1.1934	1.1934
H3	1.3172	1.3172		1.9638	2.0437	2.0437	2.0437	2.0437
H4	1.3172	1.3172	1.9638		2.0437	2.0437	2.0437	2.0437
H5	1.1934	2.5578	2.0437	2.0437		2.0865	2.9148	3.5846
H6	1.1934	2.5578	2.0437	2.0437	2.0865		3.5846	2.9148
H7	2.5578	1.1934	2.0437	2.0437	2.9148	3.5846		2.0865
H8	2.5578	1.1934	2.0437	2.0437	3.5846	2.9148	2.0865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.603	B1	H4	B2	83.603
H3	B1	H4	96.397	H3	B1	H5	108.884
H3	B1	H6	108.884	H3	B2	H4	96.397
H3	B2	H7	108.884	H3	B2	H8	108.884
H4	B1	H5	108.884	H4	B1	H6	108.884
H4	B2	H7	108.884	H4	B2	H8	108.884
H5	B1	H6	121.902	H7	B2	H8	121.902

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HSEh1PBE/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	-0.169
2	B	-0.169
3	H	0.108
4	H	0.108
5	H	0.031
6	H	0.031
7	H	0.031
8	H	0.031

<r²>	33.003
(<r²>)^1/2	5.745

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)