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	hartrees
Energy at 0K	-53.165976
Energy at 298.15K	-53.171719
HF Energy	-53.165976
Nuclear repulsion energy	31.890288

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	2591	2554	0.00	217.36	0.12	0.22
2	A_g	2169	2138	0.00	74.97	0.09	0.16
3	A_g	1160	1143	0.00	15.76	0.72	0.83
4	A_g	793	782	0.00	15.89	0.22	0.36
5	A_u	832	820	0.00	0.00	0.00	0.00
6	B_1g	2671	2632	0.00	107.60	0.75	0.86
7	B_1g	915	902	0.00	2.28	0.75	0.86
8	B_1u	2023	1994	7.87	0.00	0.00	0.00
9	B_1u	962	949	14.62	0.00	0.75	0.86
10	B_2g	1851	1825	0.00	4.43	0.75	0.86
11	B_2g	878	866	0.00	4.48	0.75	0.86
12	B_2u	2684	2646	152.58	0.00	0.00	0.00
13	B_2u	894	881	0.00	0.00	0.00	0.00
14	B_2u	299	295	14.66	0.00	0.00	0.00
15	B_3g	978	964	0.00	34.43	0.75	0.86
16	B_3u	2579	2542	133.84	0.00	0.00	0.00
17	B_3u	1687	1663	354.51	0.00	0.00	0.00
18	B_3u	1158	1141	57.94	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.883	0.000	0.000
B2	-0.883	0.000	0.000
H3	0.000	0.000	0.987
H4	0.000	0.000	-0.987
H5	1.466	1.050	0.000
H6	1.466	-1.050	0.000
H7	-1.466	1.050	0.000
H8	-1.466	-1.050	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7666	1.3245	1.3245	1.2009	1.2009	2.5735	2.5735
B2	1.7666		1.3245	1.3245	2.5735	2.5735	1.2009	1.2009
H3	1.3245	1.3245		1.9740	2.0558	2.0558	2.0558	2.0558
H4	1.3245	1.3245	1.9740		2.0558	2.0558	2.0558	2.0558
H5	1.2009	2.5735	2.0558	2.0558		2.0999	2.9325	3.6068
H6	1.2009	2.5735	2.0558	2.0558	2.0999		3.6068	2.9325
H7	2.5735	1.2009	2.0558	2.0558	2.9325	3.6068		2.0999
H8	2.5735	1.2009	2.0558	2.0558	3.6068	2.9325	2.0999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.654	B1	H4	B2	83.654
H3	B1	H4	96.346	H3	B1	H5	108.887
H3	B1	H6	108.887	H3	B2	H4	96.346
H3	B2	H7	108.887	H3	B2	H8	108.887
H4	B1	H5	108.887	H4	B1	H6	108.887
H4	B2	H7	108.887	H4	B2	H8	108.887
H5	B1	H6	121.922	H7	B2	H8	121.922

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBE/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	-0.184
2	B	-0.184
3	H	0.121
4	H	0.121
5	H	0.031
6	H	0.031
7	H	0.031
8	H	0.031

<r²>	33.265
(<r²>)^1/2	5.768

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)