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	hartrees
Energy at 0K	-53.312039
Energy at 298.15K	-53.317937
HF Energy	-53.312039
Nuclear repulsion energy	32.183340

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	2621	2536	0.00	310.76	0.06	0.12
2	A_g	2178	2107	0.00	82.03	0.05	0.10
3	A_g	1205	1166	0.00	6.36	0.62	0.77
4	A_g	800	774	0.00	18.48	0.14	0.25
5	A_u	850	823	0.00	0.00	0.16	0.28
6	B_1g	2695	2607	0.00	117.25	0.75	0.86
7	B_1g	940	909	0.00	0.45	0.75	0.86
8	B_1u	1995	1930	7.87	0.00	0.00	0.00
9	B_1u	992	960	23.42	0.00	0.00	0.00
10	B_2g	1859	1799	0.00	3.69	0.75	0.86
11	B_2g	894	865	0.00	0.05	0.75	0.86
12	B_2u	2710	2622	173.84	0.00	0.00	0.00
13	B_2u	956	925	0.32	0.00	0.00	0.00
14	B_2u	362	350	16.69	0.00	0.00	0.00
15	B_3g	1022	989	0.00	5.62	0.75	0.86
16	B_3u	2608	2523	145.06	0.00	0.00	0.00
17	B_3u	1716	1660	457.35	0.00	0.00	0.00
18	B_3u	1197	1158	75.40	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	0.974
H4	0.000	0.000	-0.974
H5	1.457	1.035	0.000
H6	1.457	-1.035	0.000
H7	-1.457	1.035	0.000
H8	-1.457	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7587	1.3121	1.3121	1.1852	1.1852	2.5551	2.5551
B2	1.7587		1.3121	1.3121	2.5551	2.5551	1.1852	1.1852
H3	1.3121	1.3121		1.9475	2.0350	2.0350	2.0350	2.0350
H4	1.3121	1.3121	1.9475		2.0350	2.0350	2.0350	2.0350
H5	1.1852	2.5551	2.0350	2.0350		2.0701	2.9133	3.5739
H6	1.1852	2.5551	2.0350	2.0350	2.0701		3.5739	2.9133
H7	2.5551	1.1852	2.0350	2.0350	2.9133	3.5739		2.0701
H8	2.5551	1.1852	2.0350	2.0350	3.5739	2.9133	2.0701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.168	B1	H4	B2	84.168
H3	B1	H4	95.832	H3	B1	H5	109.054
H3	B1	H6	109.054	H3	B2	H4	95.832
H3	B2	H7	109.054	H3	B2	H8	109.054
H4	B1	H5	109.054	H4	B1	H6	109.054
H4	B2	H7	109.054	H4	B2	H8	109.054
H5	B1	H6	121.700	H7	B2	H8	121.700

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.163
2	B	0.163
3	H	0.003
4	H	0.003
5	H	-0.083
6	H	-0.083
7	H	-0.083
8	H	-0.083

<r²>	33.216
(<r²>)^1/2	5.763

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)