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	hartrees
Energy at 0K	-53.309571
Energy at 298.15K	-53.315459
HF Energy	-53.309571
Nuclear repulsion energy	32.204447

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	2620	2620	0.00	293.02	0.07	0.13
2	A_g	2176	2176	0.00	79.27	0.05	0.10
3	A_g	1205	1205	0.00	5.75	0.65	0.79
4	A_g	800	800	0.00	18.51	0.15	0.26
5	A_u	850	850	0.00	0.00	0.00	0.00
6	B_1g	2694	2694	0.00	115.93	0.75	0.86
7	B_1g	939	939	0.00	0.52	0.75	0.86
8	B_1u	1990	1990	7.87	0.00	0.00	0.00
9	B_1u	991	991	23.58	0.00	0.00	0.00
10	B_2g	1856	1856	0.00	3.55	0.75	0.86
11	B_2g	893	893	0.00	0.08	0.75	0.86
12	B_2u	2709	2709	172.70	0.00	0.00	0.00
13	B_2u	951	951	0.31	0.00	0.00	0.00
14	B_2u	360	360	16.67	0.00	0.00	0.00
15	B_3g	1018	1018	0.00	5.46	0.75	0.86
16	B_3u	2607	2607	144.76	0.00	0.00	0.00
17	B_3u	1712	1712	457.43	0.00	0.00	0.00
18	B_3u	1197	1197	75.44	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.973
H4	0.000	0.000	-0.973
H5	1.456	1.034	0.000
H6	1.456	-1.034	0.000
H7	-1.456	1.034	0.000
H8	-1.456	-1.034	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7580	1.3111	1.3111	1.1842	1.1842	2.5537	2.5537
B2	1.7580		1.3111	1.3111	2.5537	2.5537	1.1842	1.1842
H3	1.3111	1.3111		1.9457	2.0336	2.0336	2.0336	2.0336
H4	1.3111	1.3111	1.9457		2.0336	2.0336	2.0336	2.0336
H5	1.1842	2.5537	2.0336	2.0336		2.0682	2.9120	3.5717
H6	1.1842	2.5537	2.0336	2.0336	2.0682		3.5717	2.9120
H7	2.5537	1.1842	2.0336	2.0336	2.9120	3.5717		2.0682
H8	2.5537	1.1842	2.0336	2.0336	3.5717	2.9120	2.0682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.197	B1	H4	B2	84.197
H3	B1	H4	95.803	H3	B1	H5	109.066
H3	B1	H6	109.066	H3	B2	H4	95.803
H3	B2	H7	109.066	H3	B2	H8	109.066
H4	B1	H5	109.066	H4	B1	H6	109.066
H4	B2	H7	109.066	H4	B2	H8	109.066
H5	B1	H6	121.679	H7	B2	H8	121.679

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYPultrafine/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	-0.419
2	B	-0.419
3	H	0.238
4	H	0.238
5	H	0.091
6	H	0.091
7	H	0.091
8	H	0.091

<r²>	33.189
(<r²>)^1/2	5.761

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)