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	hartrees
Energy at 0K	-53.229861
Energy at 298.15K	-53.235679
HF Energy	-53.229861
Nuclear repulsion energy	31.862041

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	2576	2562	0.00	274.18	0.11	0.20
2	A_g	2142	2130	0.00	80.65	0.08	0.15
3	A_g	1175	1168	0.00	11.27	0.69	0.82
4	A_g	773	769	0.00	17.27	0.22	0.36
5	A_u	827	823	0.00	0.00	0.00	0.00
6	B_1g	2648	2634	0.00	133.16	0.75	0.86
7	B_1g	921	916	0.00	1.69	0.75	0.86
8	B_1u	1957	1947	12.13	0.00	0.00	0.00
9	B_1u	972	967	16.67	0.00	0.00	0.00
10	B_2g	1802	1792	0.00	4.76	0.75	0.86
11	B_2g	867	862	0.00	3.08	0.75	0.86
12	B_2u	2662	2648	206.32	0.00	0.00	0.00
13	B_2u	929	924	0.61	0.00	0.00	0.00
14	B_2u	349	347	13.25	0.00	0.00	0.00
15	B_3g	992	986	0.00	18.98	0.75	0.86
16	B_3u	2563	2549	159.11	0.00	0.00	0.00
17	B_3u	1666	1657	434.62	0.00	0.00	0.00
18	B_3u	1169	1163	79.25	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.890	0.000	0.000
B2	-0.890	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.472	1.045	0.000
H6	1.472	-1.045	0.000
H7	-1.472	1.045	0.000
H8	-1.472	-1.045	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7805	1.3236	1.3236	1.1961	1.1961	2.5829	2.5829
B2	1.7805		1.3236	1.3236	2.5829	2.5829	1.1961	1.1961
H3	1.3236	1.3236		1.9591	2.0538	2.0538	2.0538	2.0538
H4	1.3236	1.3236	1.9591		2.0538	2.0538	2.0538	2.0538
H5	1.1961	2.5829	2.0538	2.0538		2.0906	2.9434	3.6103
H6	1.1961	2.5829	2.0538	2.0538	2.0906		3.6103	2.9434
H7	2.5829	1.1961	2.0538	2.0538	2.9434	3.6103		2.0906
H8	2.5829	1.1961	2.0538	2.0538	3.6103	2.9434	2.0906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.530	B1	H4	B2	84.530
H3	B1	H4	95.470	H3	B1	H5	109.084
H3	B1	H6	109.084	H3	B2	H4	95.470
H3	B2	H7	109.084	H3	B2	H8	109.084
H4	B1	H5	109.084	H4	B1	H6	109.084
H4	B2	H7	109.084	H4	B2	H8	109.084
H5	B1	H6	121.827	H7	B2	H8	121.827

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: BLYP/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	-0.065
2	B	-0.065
3	H	0.054
4	H	0.054
5	H	0.005
6	H	0.005
7	H	0.005
8	H	0.005

<r²>	33.789
(<r²>)^1/2	5.813

All results from a given calculation for B2H6 (Diborane)

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

States and conformations

All results from a given calculation for B₂H₆ (Diborane)