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	hartrees
Energy at 0K	-53.312094
Energy at 298.15K	-53.317976
HF Energy	-53.312094
Nuclear repulsion energy	32.184087

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	2621	0.00	311.33	0.06	0.12
2	A_g	2179	2179	0.00	82.15	0.05	0.10
3	A_g	1205	1205	0.00	6.40	0.62	0.77
4	A_g	800	800	0.00	18.49	0.14	0.25
5	A_u	849	849	0.00	0.00	0.00	0.00
6	B_1g	2694	2694	0.00	117.39	0.75	0.86
7	B_1g	939	939	0.00	0.44	0.75	0.86
8	B_1u	1994	1994	7.88	0.00	0.00	0.00
9	B_1u	991	991	23.43	0.00	0.00	0.00
10	B_2g	1859	1859	0.00	3.71	0.75	0.86
11	B_2g	893	893	0.00	0.06	0.75	0.86
12	B_2u	2709	2709	173.90	0.00	0.00	0.00
13	B_2u	953	953	0.32	0.00	0.00	0.00
14	B_2u	361	361	16.69	0.00	0.00	0.00
15	B_3g	1021	1021	0.00	5.64	0.75	0.86
16	B_3u	2607	2607	144.91	0.00	0.00	0.00
17	B_3u	1716	1716	457.24	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	0.974
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	1.3120	1.3120	1.1851	1.1851	2.5550	2.5550
B2	1.7587		1.3120	1.3120	2.5550	2.5550	1.1851	1.1851
H3	1.3120	1.3120		1.9474	2.0350	2.0350	2.0350	2.0350
H4	1.3120	1.3120	1.9474		2.0350	2.0350	2.0350	2.0350
H5	1.1851	2.5550	2.0350	2.0350		2.0701	2.9133	3.5738
H6	1.1851	2.5550	2.0350	2.0350	2.0701		3.5738	2.9133
H7	2.5550	1.1851	2.0350	2.0350	2.9133	3.5738		2.0701
H8	2.5550	1.1851	2.0350	2.0350	3.5738	2.9133	2.0701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.170	B1	H4	B2	84.170
H3	B1	H4	95.830	H3	B1	H5	109.054
H3	B1	H6	109.054	H3	B2	H4	95.830
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: B3LYPultrafine/daug-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	0.250
2	B	0.250
3	H	0.091
4	H	0.091
5	H	-0.170
6	H	-0.170
7	H	-0.170
8	H	-0.170

<r²>	33.214
(<r²>)^1/2	5.763

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)