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	hartrees
Energy at 0K	-53.304407
Energy at 298.15K	-53.310288
HF Energy	-53.304407
Nuclear repulsion energy	32.113761

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	2612	2525	0.00	260.70	0.12	0.21
2	A_g	2167	2095	0.00	77.99	0.07	0.14
3	A_g	1199	1159	0.00	10.44	0.69	0.82
4	A_g	798	771	0.00	18.31	0.18	0.30
5	A_u	849	821	0.00	0.00	0.00	0.00
6	B_1g	2687	2598	0.00	119.37	0.75	0.86
7	B_1g	936	905	0.00	0.82	0.75	0.86
8	B_1u	1982	1916	8.79	0.00	0.00	0.00
9	B_1u	991	958	16.68	0.00	0.00	0.00
10	B_2g	1846	1784	0.00	4.87	0.75	0.86
11	B_2g	893	863	0.00	3.52	0.75	0.86
12	B_2u	2702	2612	179.41	0.00	0.00	0.00
13	B_2u	948	917	0.21	0.00	0.00	0.00
14	B_2u	356	344	16.30	0.00	0.00	0.00
15	B_3g	1021	987	0.00	29.71	0.75	0.86
16	B_3u	2599	2513	146.71	0.00	0.00	0.00
17	B_3u	1701	1645	469.83	0.00	0.00	0.00
18	B_3u	1190	1150	75.31	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	0.976
H4	0.000	0.000	-0.976
H5	1.459	1.037	0.000
H6	1.459	-1.037	0.000
H7	-1.459	1.037	0.000
H8	-1.459	-1.037	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7640	1.3157	1.3157	1.1865	1.1865	2.5600	2.5600
B2	1.7640		1.3157	1.3157	2.5600	2.5600	1.1865	1.1865
H3	1.3157	1.3157		1.9526	2.0386	2.0386	2.0386	2.0386
H4	1.3157	1.3157	1.9526		2.0386	2.0386	2.0386	2.0386
H5	1.1865	2.5600	2.0386	2.0386		2.0741	2.9171	3.5793
H6	1.1865	2.5600	2.0386	2.0386	2.0741		3.5793	2.9171
H7	2.5600	1.1865	2.0386	2.0386	2.9171	3.5793		2.0741
H8	2.5600	1.1865	2.0386	2.0386	3.5793	2.9171	2.0741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.189	B1	H4	B2	84.189
H3	B1	H4	95.811	H3	B1	H5	109.009
H3	B1	H6	109.009	H3	B2	H4	95.811
H3	B2	H7	109.009	H3	B2	H8	109.009
H4	B1	H5	109.009	H4	B1	H6	109.009
H4	B2	H7	109.009	H4	B2	H8	109.009
H5	B1	H6	121.858	H7	B2	H8	121.858

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYP/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	-0.092
2	B	-0.092
3	H	0.071
4	H	0.071
5	H	0.010
6	H	0.010
7	H	0.010
8	H	0.010

<r²>	33.322
(<r²>)^1/2	5.773

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)