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	hartrees
Energy at 0K	-53.258979
Energy at 298.15K	-53.264753
HF Energy	-53.258979
Nuclear repulsion energy	31.838022

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	2549	2549	0.00	256.43	0.13	0.22
2	A_g	2105	2105	0.00	73.57	0.08	0.15
3	A_g	1160	1160	0.00	10.81	0.69	0.82
4	A_g	768	768	0.00	17.85	0.19	0.32
5	A_u	827	827	0.00	0.00	0.00	0.00
6	B_1g	2626	2626	0.00	121.49	0.75	0.86
7	B_1g	915	915	0.00	1.11	0.75	0.86
8	B_1u	1970	1970	7.53	0.00	0.00	0.00
9	B_1u	962	962	17.30	0.00	0.00	0.00
10	B_2g	1810	1810	0.00	3.84	0.75	0.86
11	B_2g	872	872	0.00	4.07	0.75	0.86
12	B_2u	2641	2641	200.46	0.00	0.00	0.00
13	B_2u	913	913	0.41	0.00	0.00	0.00
14	B_2u	319	319	15.68	0.00	0.00	0.00
15	B_3g	998	998	0.00	30.97	0.75	0.86
16	B_3u	2536	2536	163.84	0.00	0.00	0.00
17	B_3u	1648	1648	439.01	0.00	0.00	0.00
18	B_3u	1153	1153	76.77	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.890	0.000	0.000
B2	-0.890	0.000	0.000
H3	0.000	0.000	0.986
H4	0.000	0.000	-0.986
H5	1.467	1.048	0.000
H6	1.467	-1.048	0.000
H7	-1.467	1.048	0.000
H8	-1.467	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7806	1.3286	1.3286	1.1958	1.1958	2.5793	2.5793
B2	1.7806		1.3286	1.3286	2.5793	2.5793	1.1958	1.1958
H3	1.3286	1.3286		1.9723	2.0546	2.0546	2.0546	2.0546
H4	1.3286	1.3286	1.9723		2.0546	2.0546	2.0546	2.0546
H5	1.1958	2.5793	2.0546	2.0546		2.0954	2.9333	3.6049
H6	1.1958	2.5793	2.0546	2.0546	2.0954		3.6049	2.9333
H7	2.5793	1.1958	2.0546	2.0546	2.9333	3.6049		2.0954
H8	2.5793	1.1958	2.0546	2.0546	3.6049	2.9333	2.0954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.150	B1	H4	B2	84.150
H3	B1	H4	95.850	H3	B1	H5	108.844
H3	B1	H6	108.844	H3	B2	H4	95.850
H3	B2	H7	108.844	H3	B2	H8	108.844
H4	B1	H5	108.844	H4	B1	H6	108.844
H4	B2	H7	108.844	H4	B2	H8	108.844
H5	B1	H6	122.367	H7	B2	H8	122.367

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/6-311G*

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	-0.351
2	B	-0.351
3	H	0.178
4	H	0.178
5	H	0.086
6	H	0.086
7	H	0.086
8	H	0.086

<r²>	33.706
(<r²>)^1/2	5.806

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)