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	hartrees
Energy at 0K	-53.278400
Energy at 298.15K	-53.284281
HF Energy	-53.278400
Nuclear repulsion energy	32.060524

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	2607	2493	0.00	258.08	0.12	0.21
2	A_g	2174	2079	0.00	82.61	0.06	0.12
3	A_g	1200	1148	0.00	9.90	0.71	0.83
4	A_g	810	775	0.00	19.76	0.18	0.30
5	A_u	851	814	0.00	0.00	0.00	0.00
6	B_1g	2685	2568	0.00	115.10	0.75	0.86
7	B_1g	936	895	0.00	0.76	0.75	0.86
8	B_1u	2015	1927	7.29	0.00	0.00	0.00
9	B_1u	989	946	14.94	0.00	0.00	0.00
10	B_2g	1872	1791	0.00	3.78	0.75	0.86
11	B_2g	909	869	0.00	4.26	0.75	0.86
12	B_2u	2698	2581	181.59	0.00	0.00	0.00
13	B_2u	944	903	0.23	0.00	0.00	0.00
14	B_2u	347	332	16.52	0.00	0.00	0.00
15	B_3g	1030	985	0.00	30.72	0.75	0.86
16	B_3u	2591	2478	151.23	0.00	0.00	0.00
17	B_3u	1701	1627	482.98	0.00	0.00	0.00
18	B_3u	1190	1139	67.45	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	0.982
H4	0.000	0.000	-0.982
H5	1.459	1.041	0.000
H6	1.459	-1.041	0.000
H7	-1.459	1.041	0.000
H8	-1.459	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7620	1.3193	1.3193	1.1905	1.1905	2.5611	2.5611
B2	1.7620		1.3193	1.3193	2.5611	2.5611	1.1905	1.1905
H3	1.3193	1.3193		1.9640	2.0436	2.0436	2.0436	2.0436
H4	1.3193	1.3193	1.9640		2.0436	2.0436	2.0436	2.0436
H5	1.1905	2.5611	2.0436	2.0436		2.0814	2.9182	3.5844
H6	1.1905	2.5611	2.0436	2.0436	2.0814		3.5844	2.9182
H7	2.5611	1.1905	2.0436	2.0436	2.9182	3.5844		2.0814
H8	2.5611	1.1905	2.0436	2.0436	3.5844	2.9182	2.0814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.793	B1	H4	B2	83.793
H3	B1	H4	96.207	H3	B1	H5	108.922
H3	B1	H6	108.922	H3	B2	H4	96.207
H3	B2	H7	108.922	H3	B2	H8	108.922
H4	B1	H5	108.922	H4	B1	H6	108.922
H4	B2	H7	108.922	H4	B2	H8	108.922
H5	B1	H6	121.895	H7	B2	H8	121.895

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/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	-0.145
2	B	-0.145
3	H	0.088
4	H	0.088
5	H	0.028
6	H	0.028
7	H	0.028
8	H	0.028

<r²>	33.285
(<r²>)^1/2	5.769

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)