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	hartrees
Energy at 0K	-52.772248
Energy at 298.15K	-52.778209
HF Energy	-52.772248
Nuclear repulsion energy	31.613340

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	2736	2462	0.00	228.94	0.11	0.20
2	A_g	2158	1942	0.00	93.06	0.15	0.26
3	A_g	1229	1106	0.00	22.62	0.75	0.86
4	A_g	787	708	0.00	21.52	0.32	0.49
5	A_u	883	794	0.00	0.00	0.51	0.68
6	B_1g	2835	2551	0.00	95.69	0.75	0.86
7	B_1g	974	876	0.00	10.40	0.75	0.86
8	B_1u	1904	1713	102.75	0.00	0.00	0.00
9	B_1u	1066	960	2.98	0.00	0.75	0.86
10	B_2g	1801	1621	0.00	10.15	0.75	0.86
11	B_2g	817	736	0.00	0.00	0.75	0.86
12	B_2u	2851	2565	295.37	0.00	0.75	0.86
13	B_2u	1074	966	3.55	0.00	0.00	0.00
14	B_2u	405	364	7.90	0.00	0.00	0.00
15	B_3g	1169	1052	0.00	41.51	0.75	0.86
16	B_3u	2714	2442	208.92	0.00	0.00	0.00
17	B_3u	1719	1547	1125.15	0.00	0.00	0.00
18	B_3u	1214	1093	140.81	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.915	0.000	0.000
B2	-0.915	0.000	0.000
H3	0.000	0.000	0.979
H4	0.000	0.000	-0.979
H5	1.480	1.039	0.000
H6	1.480	-1.039	0.000
H7	-1.480	1.039	0.000
H8	-1.480	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8309	1.3403	1.3403	1.1826	1.1826	2.6109	2.6109
B2	1.8309		1.3403	1.3403	2.6109	2.6109	1.1826	1.1826
H3	1.3403	1.3403		1.9579	2.0562	2.0562	2.0562	2.0562
H4	1.3403	1.3403	1.9579		2.0562	2.0562	2.0562	2.0562
H5	1.1826	2.6109	2.0562	2.0562		2.0788	2.9593	3.6164
H6	1.1826	2.6109	2.0562	2.0562	2.0788		3.6164	2.9593
H7	2.6109	1.1826	2.0562	2.0562	2.9593	3.6164		2.0788
H8	2.6109	1.1826	2.0562	2.0562	3.6164	2.9593	2.0788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	86.160	B1	H4	B2	86.160
H3	B1	H4	93.840	H3	B1	H5	109.017
H3	B1	H6	109.017	H3	B2	H4	93.840
H3	B2	H7	109.017	H3	B2	H8	109.017
H4	B1	H5	109.017	H4	B1	H6	109.017
H4	B2	H7	109.017	H4	B2	H8	109.017
H5	B1	H6	123.013	H7	B2	H8	123.013

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/LANL2DZ

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	-0.237
2	B	-0.237
3	H	0.061
4	H	0.061
5	H	0.088
6	H	0.088
7	H	0.088
8	H	0.088

<r²>	34.263
(<r²>)^1/2	5.853

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)