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	hartrees
Energy at 0K	-52.946550
Energy at 298.15K	-52.952385
HF Energy	-52.946550
Nuclear repulsion energy	31.788080

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	2612	2612	0.00	214.70	0.11	0.19
2	A_g	2119	2119	0.00	87.32	0.11	0.19
3	A_g	1170	1170	0.00	15.26	0.75	0.85
4	A_g	772	772	0.00	17.65	0.24	0.39
5	A_u	862	862	0.00	0.00	0.00	0.00
6	B_1g	2701	2701	0.00	93.09	0.75	0.86
7	B_1g	893	893	0.00	1.69	0.75	0.86
8	B_1u	1937	1937	17.12	0.00	0.00	0.00
9	B_1u	982	982	10.95	0.00	0.00	0.00
10	B_2g	1816	1816	0.00	4.29	0.75	0.86
11	B_2g	869	869	0.00	2.69	0.75	0.86
12	B_2u	2716	2716	149.43	0.00	0.00	0.00
13	B_2u	930	930	0.40	0.00	0.00	0.00
14	B_2u	351	351	9.94	0.00	0.00	0.00
15	B_3g	1068	1068	0.00	39.18	0.75	0.86
16	B_3u	2602	2602	125.24	0.00	0.00	0.00
17	B_3u	1665	1665	418.96	0.00	0.00	0.00
18	B_3u	1174	1174	73.31	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.893	0.000	0.000
B2	-0.893	0.000	0.000
H3	0.000	0.000	0.987
H4	0.000	0.000	-0.987
H5	1.466	1.051	0.000
H6	1.466	-1.051	0.000
H7	-1.466	1.051	0.000
H8	-1.466	-1.051	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7864	1.3311	1.3311	1.1964	1.1964	2.5821	2.5821
B2	1.7864		1.3311	1.3311	2.5821	2.5821	1.1964	1.1964
H3	1.3311	1.3311		1.9738	2.0556	2.0556	2.0556	2.0556
H4	1.3311	1.3311	1.9738		2.0556	2.0556	2.0556	2.0556
H5	1.1964	2.5821	2.0556	2.0556		2.1012	2.9310	3.6064
H6	1.1964	2.5821	2.0556	2.0556	2.1012		3.6064	2.9310
H7	2.5821	1.1964	2.0556	2.0556	2.9310	3.6064		2.1012
H8	2.5821	1.1964	2.0556	2.0556	3.6064	2.9310	2.1012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.293	B1	H4	B2	84.293
H3	B1	H4	95.707	H3	B1	H5	108.725
H3	B1	H6	108.725	H3	B2	H4	95.707
H3	B2	H7	108.725	H3	B2	H8	108.725
H4	B1	H5	108.725	H4	B1	H6	108.725
H4	B2	H7	108.725	H4	B2	H8	108.725
H5	B1	H6	122.838	H7	B2	H8	122.838

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/3-21G*

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	-0.264
2	B	-0.264
3	H	0.112
4	H	0.112
5	H	0.076
6	H	0.076
7	H	0.076
8	H	0.076

<r²>	33.775
(<r²>)^1/2	5.812

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)