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	hartrees
Energy at 0K	-9.086576
Energy at 298.15K	-9.092436
HF Energy	-9.086576
Nuclear repulsion energy	18.557874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2667	2554	0.00
2	A_g	2104	2014	0.00
3	A_g	1150	1101	0.00
4	A_g	819	784	0.00
5	A_u	842	807	0.00
6	B_1g	2787	2668	0.00
7	B_1g	922	883	0.00
8	B_1u	1969	1885	18.43
9	B_1u	987	945	1.70
10	B_2g	1865	1786	0.00
11	B_2g	907	868	0.00
12	B_2u	2801	2682	133.70
13	B_2u	953	912	0.09
14	B_2u	352	337	12.44
15	B_3g	1055	1010	0.00
16	B_3u	2632	2520	196.45
17	B_3u	1715	1642	621.87
18	B_3u	1138	1090	64.67

Atom	x (Å)	y (Å)	z (Å)
B1	0.911	0.000	0.000
B2	-0.911	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.486	1.049	0.000
H6	1.486	-1.049	0.000
H7	-1.486	1.049	0.000
H8	-1.486	-1.049	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8223	1.3395	1.3395	1.1964	1.1964	2.6164	2.6164
B2	1.8223		1.3395	1.3395	2.6164	2.6164	1.1964	1.1964
H3	1.3395	1.3395		1.9637	2.0670	2.0670	2.0670	2.0670
H4	1.3395	1.3395	1.9637		2.0670	2.0670	2.0670	2.0670
H5	1.1964	2.6164	2.0670	2.0670		2.0989	2.9712	3.6378
H6	1.1964	2.6164	2.0670	2.0670	2.0989		3.6378	2.9712
H7	2.6164	1.1964	2.0670	2.0670	2.9712	3.6378		2.0989
H8	2.6164	1.1964	2.0670	2.0670	3.6378	2.9712	2.0989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.721	B1	H4	B2	85.721
H3	B1	H4	94.279	H3	B1	H5	109.063
H3	B1	H6	109.063	H3	B2	H4	94.279
H3	B2	H7	109.063	H3	B2	H8	109.063
H4	B1	H5	109.063	H4	B1	H6	109.063
H4	B2	H7	109.063	H4	B2	H8	109.063
H5	B1	H6	122.609	H7	B2	H8	122.609

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B1B95/CEP-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	-0.498
2	B	-0.498
3	H	0.181
4	H	0.181
5	H	0.158
6	H	0.158
7	H	0.158
8	H	0.158

<r²>	30.603
(<r²>)^1/2	5.532

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)