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	hartrees
Energy at 0K	-53.174286
Energy at 298.15K	-53.180040
HF Energy	-53.174286
Nuclear repulsion energy	31.918726

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	2573	2543	0.00	275.06	0.11	0.21
2	A_g	2160	2136	0.00	86.75	0.07	0.12
3	A_g	1154	1141	0.00	11.87	0.68	0.81
4	A_g	796	787	0.00	16.96	0.21	0.35
5	A_u	827	818	0.00	0.00	0.00	0.00
6	B_1g	2648	2618	0.00	133.27	0.75	0.86
7	B_1g	910	900	0.00	1.52	0.75	0.86
8	B_1u	2011	1988	3.90	0.00	0.00	0.00
9	B_1u	955	945	12.48	0.00	0.00	0.00
10	B_2g	1843	1822	0.00	4.11	0.75	0.86
11	B_2g	876	866	0.00	3.88	0.75	0.86
12	B_2u	2663	2633	178.99	0.00	0.00	0.00
13	B_2u	877	867	0.04	0.00	0.00	0.00
14	B_2u	309	306	14.17	0.00	0.00	0.00
15	B_3g	952	941	0.00	19.27	0.75	0.86
16	B_3u	2559	2530	149.55	0.00	0.00	0.00
17	B_3u	1674	1655	361.46	0.00	0.00	0.00
18	B_3u	1150	1137	59.34	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.882	0.000	0.000
B2	-0.882	0.000	0.000
H3	0.000	0.000	0.987
H4	0.000	0.000	-0.987
H5	1.465	1.049	0.000
H6	1.465	-1.049	0.000
H7	-1.465	1.049	0.000
H8	-1.465	-1.049	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7638	1.3236	1.3236	1.2003	1.2003	2.5710	2.5710
B2	1.7638		1.3236	1.3236	2.5710	2.5710	1.2003	1.2003
H3	1.3236	1.3236		1.9739	2.0547	2.0547	2.0547	2.0547
H4	1.3236	1.3236	1.9739		2.0547	2.0547	2.0547	2.0547
H5	1.2003	2.5710	2.0547	2.0547		2.0977	2.9309	3.6042
H6	1.2003	2.5710	2.0547	2.0547	2.0977		3.6042	2.9309
H7	2.5710	1.2003	2.0547	2.0547	2.9309	3.6042		2.0977
H8	2.5710	1.2003	2.0547	2.0547	3.6042	2.9309	2.0977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.565	B1	H4	B2	83.565
H3	B1	H4	96.435	H3	B1	H5	108.902
H3	B1	H6	108.902	H3	B2	H4	96.435
H3	B2	H7	108.902	H3	B2	H8	108.902
H4	B1	H5	108.902	H4	B1	H6	108.902
H4	B2	H7	108.902	H4	B2	H8	108.902
H5	B1	H6	121.818	H7	B2	H8	121.818

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.152
2	B	-0.152
3	H	0.086
4	H	0.086
5	H	0.033
6	H	0.033
7	H	0.033
8	H	0.033

<r²>	33.536
(<r²>)^1/2	5.791

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)