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	hartrees
Energy at 0K	-53.188528
Energy at 298.15K	-53.194420
HF Energy	-53.123828
Nuclear repulsion energy	32.104105

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	2630	2630	0.00	238.09	0.13	0.23
2	A_g	2181	2181	0.00	77.42	0.08	0.14
3	A_g	1207	1207	0.00	9.89	0.70	0.83
4	A_g	808	808	0.00	18.08	0.19	0.32
5	A_u	860	860	0.00	0.00	0.00	0.00
6	B_1g	2709	2709	0.00	109.07	0.75	0.86
7	B_1g	946	946	0.00	1.01	0.75	0.86
8	B_1u	2012	2012	8.79	0.00	0.00	0.00
9	B_1u	996	996	16.75	0.00	0.00	0.00
10	B_2g	1867	1867	0.00	5.54	0.75	0.86
11	B_2g	898	898	0.00	4.09	0.75	0.86
12	B_2u	2724	2724	181.85	0.00	0.00	0.00
13	B_2u	969	969	0.85	0.00	0.00	0.00
14	B_2u	353	353	15.77	0.00	0.00	0.00
15	B_3g	1061	1061	0.00	32.11	0.75	0.86
16	B_3u	2615	2615	151.63	0.00	0.00	0.00
17	B_3u	1724	1724	510.14	0.00	0.00	0.00
18	B_3u	1197	1197	77.09	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	0.978
H4	0.000	0.000	-0.978
H5	1.457	1.039	0.000
H6	1.457	-1.039	0.000
H7	-1.457	1.039	0.000
H8	-1.457	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7639	1.3166	1.3166	1.1873	1.1873	2.5589	2.5589
B2	1.7639		1.3166	1.3166	2.5589	2.5589	1.1873	1.1873
H3	1.3166	1.3166		1.9551	2.0388	2.0388	2.0388	2.0388
H4	1.3166	1.3166	1.9551		2.0388	2.0388	2.0388	2.0388
H5	1.1873	2.5589	2.0388	2.0388		2.0779	2.9132	3.5783
H6	1.1873	2.5589	2.0388	2.0388	2.0779		3.5783	2.9132
H7	2.5589	1.1873	2.0388	2.0388	2.9132	3.5783		2.0779
H8	2.5589	1.1873	2.0388	2.0388	3.5783	2.9132	2.0779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.114	B1	H4	B2	84.114
H3	B1	H4	95.886	H3	B1	H5	108.918
H3	B1	H6	108.918	H3	B2	H4	95.886
H3	B2	H7	108.918	H3	B2	H8	108.918
H4	B1	H5	108.918	H4	B1	H6	108.918
H4	B2	H7	108.918	H4	B2	H8	108.918
H5	B1	H6	122.107	H7	B2	H8	122.107

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP/6-311G*

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	-0.372
2	B	-0.372
3	H	0.179
4	H	0.179
5	H	0.097
6	H	0.097
7	H	0.097
8	H	0.097

<r²>	33.395
(<r²>)^1/2	5.779

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)