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	hartrees
Energy at 0K	-53.280705
Energy at 298.15K	-53.286552
HF Energy	-53.280705
Nuclear repulsion energy	32.190445

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	2613	2501	0.00	294.27	0.07	0.13
2	A_g	2180	2086	0.00	83.33	0.05	0.09
3	A_g	1191	1141	0.00	5.85	0.65	0.79
4	A_g	811	777	0.00	18.45	0.14	0.25
5	A_u	847	811	0.00	0.00	0.00	0.00
6	B_1g	2689	2574	0.00	115.97	0.75	0.86
7	B_1g	929	890	0.00	0.50	0.75	0.86
8	B_1u	2019	1932	4.73	0.00	0.00	0.00
9	B_1u	981	939	21.67	0.00	0.00	0.00
10	B_2g	1874	1794	0.00	3.31	0.75	0.86
11	B_2g	894	856	0.00	0.05	0.75	0.86
12	B_2u	2704	2588	162.09	0.00	0.00	0.00
13	B_2u	918	878	0.05	0.00	0.00	0.00
14	B_2u	335	321	17.18	0.00	0.00	0.00
15	B_3g	994	952	0.00	5.41	0.75	0.86
16	B_3u	2599	2488	142.02	0.00	0.00	0.00
17	B_3u	1708	1635	412.08	0.00	0.00	0.00
18	B_3u	1183	1133	64.47	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.875	0.000	0.000
B2	-0.875	0.000	0.000
H3	0.000	0.000	0.979
H4	0.000	0.000	-0.979
H5	1.454	1.037	0.000
H6	1.454	-1.037	0.000
H7	-1.454	1.037	0.000
H8	-1.454	-1.037	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7509	1.3137	1.3137	1.1879	1.1879	2.5501	2.5501
B2	1.7509		1.3137	1.3137	2.5501	2.5501	1.1879	1.1879
H3	1.3137	1.3137		1.9589	2.0372	2.0372	2.0372	2.0372
H4	1.3137	1.3137	1.9589		2.0372	2.0372	2.0372	2.0372
H5	1.1879	2.5501	2.0372	2.0372		2.0748	2.9083	3.5726
H6	1.1879	2.5501	2.0372	2.0372	2.0748		3.5726	2.9083
H7	2.5501	1.1879	2.0372	2.0372	2.9083	3.5726		2.0748
H8	2.5501	1.1879	2.0372	2.0372	3.5726	2.9083	2.0748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.583	B1	H4	B2	83.583
H3	B1	H4	96.417	H3	B1	H5	108.945
H3	B1	H6	108.945	H3	B2	H4	96.417
H3	B2	H7	108.945	H3	B2	H8	108.945
H4	B1	H5	108.945	H4	B1	H6	108.945
H4	B2	H7	108.945	H4	B2	H8	108.945
H5	B1	H6	121.691	H7	B2	H8	121.691

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.404
2	B	-0.404
3	H	0.250
4	H	0.250
5	H	0.077
6	H	0.077
7	H	0.077
8	H	0.077

<r²>	33.026
(<r²>)^1/2	5.747

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)