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	hartrees
Energy at 0K	-52.833554
Energy at 298.15K	-52.839590
HF Energy	-52.833554
Nuclear repulsion energy	32.059484

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	2699	2453	0.00	291.90	0.07	0.13
2	A_g	2238	2034	0.00	81.15	0.07	0.12
3	A_g	1296	1177	0.00	4.13	0.73	0.85
4	A_g	821	746	0.00	19.83	0.14	0.24
5	A_u	889	808	0.00	0.00	0.59	0.00
6	B_1g	2767	2514	0.00	106.68	0.75	0.86
7	B_1g	991	901	0.00	0.52	0.75	0.86
8	B_1u	2013	1829	38.08	0.00	0.00	0.00
9	B_1u	1061	964	27.57	0.00	0.00	0.00
10	B_2g	1898	1725	0.00	4.18	0.75	0.86
11	B_2g	899	816	0.00	0.32	0.75	0.86
12	B_2u	2783	2528	247.90	0.00	0.00	0.00
13	B_2u	1091	991	3.74	0.00	0.00	0.00
14	B_2u	407	370	15.14	0.00	0.00	0.00
15	B_3g	1158	1052	0.00	6.17	0.75	0.86
16	B_3u	2680	2435	184.20	0.00	0.00	0.00
17	B_3u	1784	1621	724.29	0.00	0.00	0.00
18	B_3u	1276	1160	127.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.888	0.000	0.000
B2	-0.888	0.000	0.000
H3	0.000	0.000	0.974
H4	0.000	0.000	-0.974
H5	1.462	1.034	0.000
H6	1.462	-1.034	0.000
H7	-1.462	1.034	0.000
H8	-1.462	-1.034	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7765	1.3182	1.3182	1.1830	1.1830	2.5682	2.5682
B2	1.7765		1.3182	1.3182	2.5682	2.5682	1.1830	1.1830
H3	1.3182	1.3182		1.9480	2.0389	2.0389	2.0389	2.0389
H4	1.3182	1.3182	1.9480		2.0389	2.0389	2.0389	2.0389
H5	1.1830	2.5682	2.0389	2.0389		2.0687	2.9248	3.5825
H6	1.1830	2.5682	2.0389	2.0389	2.0687		3.5825	2.9248
H7	2.5682	1.1830	2.0389	2.0389	2.9248	3.5825		2.0687
H8	2.5682	1.1830	2.0389	2.0389	3.5825	2.9248	2.0687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.728	B1	H4	B2	84.728
H3	B1	H4	95.272	H3	B1	H5	109.088
H3	B1	H6	109.088	H3	B2	H4	95.272
H3	B2	H7	109.088	H3	B2	H8	109.088
H4	B1	H5	109.088	H4	B1	H6	109.088
H4	B2	H7	109.088	H4	B2	H8	109.088
H5	B1	H6	121.933	H7	B2	H8	121.933

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/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	-0.420
2	B	-0.420
3	H	0.206
4	H	0.206
5	H	0.107
6	H	0.107
7	H	0.107
8	H	0.107

<r²>	33.488
(<r²>)^1/2	5.787

All results from a given calculation for B2H6 (Diborane)

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

States and conformations

All results from a given calculation for B₂H₆ (Diborane)