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	hartrees
Energy at 0K	-52.824434
Energy at 298.15K	-52.830463
HF Energy	-52.824434
Nuclear repulsion energy	32.003085

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	2719	2462	0.00	209.36	0.12	0.21
2	A_g	2245	2033	0.00	73.47	0.11	0.19
3	A_g	1300	1178	0.00	10.52	0.74	0.85
4	A_g	823	746	0.00	17.98	0.19	0.32
5	A_u	890	806	0.00	0.00	0.17	0.29
6	B_1g	2793	2529	0.00	97.14	0.75	0.86
7	B_1g	993	899	0.00	1.61	0.75	0.86
8	B_1u	2019	1829	49.19	0.00	0.00	0.00
9	B_1u	1066	965	30.50	0.00	0.00	0.00
10	B_2g	1899	1719	0.00	5.58	0.75	0.86
11	B_2g	896	812	0.00	0.79	0.75	0.86
12	B_2u	2807	2542	217.06	0.00	0.00	0.00
13	B_2u	1096	993	3.93	0.00	0.00	0.00
14	B_2u	403	365	15.61	0.00	0.00	0.00
15	B_3g	1168	1058	0.00	22.83	0.75	0.86
16	B_3u	2701	2446	181.75	0.00	0.00	0.00
17	B_3u	1788	1619	709.45	0.00	0.00	0.00
18	B_3u	1280	1159	128.66	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.891	0.000	0.000
B2	-0.891	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.465	1.036	0.000
H6	1.465	-1.036	0.000
H7	-1.465	1.036	0.000
H8	-1.465	-1.036	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7810	1.3206	1.3206	1.1844	1.1844	2.5729	2.5729
B2	1.7810		1.3206	1.3206	2.5729	2.5729	1.1844	1.1844
H3	1.3206	1.3206		1.9503	2.0419	2.0419	2.0419	2.0419
H4	1.3206	1.3206	1.9503		2.0419	2.0419	2.0419	2.0419
H5	1.1844	2.5729	2.0419	2.0419		2.0720	2.9292	3.5879
H6	1.1844	2.5729	2.0419	2.0419	2.0720		3.5879	2.9292
H7	2.5729	1.1844	2.0419	2.0419	2.9292	3.5879		2.0720
H8	2.5729	1.1844	2.0419	2.0419	3.5879	2.9292	2.0720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.805	B1	H4	B2	84.805
H3	B1	H4	95.195	H3	B1	H5	109.077
H3	B1	H6	109.077	H3	B2	H4	95.195
H3	B2	H7	109.077	H3	B2	H8	109.077
H4	B1	H5	109.077	H4	B1	H6	109.077
H4	B2	H7	109.077	H4	B2	H8	109.077
H5	B1	H6	122.015	H7	B2	H8	122.015

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/6-31G(2df,p)

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	-0.075
2	B	-0.075
3	H	0.097
4	H	0.097
5	H	-0.011
6	H	-0.011
7	H	-0.011
8	H	-0.011

<r²>	33.430
(<r²>)^1/2	5.782

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)