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	hartrees
Energy at 0K	-53.286019
Energy at 298.15K	-53.291900
HF Energy	-53.286019
Nuclear repulsion energy	32.132991

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	2613	2496	0.00	269.61	0.09	0.17
2	A_g	2184	2086	0.00	75.30	0.06	0.11
3	A_g	1203	1149	0.00	7.27	0.70	0.83
4	A_g	813	777	0.00	19.56	0.17	0.29
5	A_u	853	815	0.00	0.00	0.29	0.45
6	B_1g	2690	2569	0.00	105.69	0.75	0.86
7	B_1g	937	895	0.00	0.84	0.75	0.86
8	B_1u	2027	1936	6.72	0.00	0.00	0.00
9	B_1u	989	945	21.42	0.00	0.75	0.86
10	B_2g	1887	1803	0.00	3.29	0.75	0.86
11	B_2g	907	867	0.00	0.12	0.75	0.86
12	B_2u	2704	2583	170.88	0.00	0.00	0.00
13	B_2u	947	905	0.26	0.00	0.00	0.00
14	B_2u	349	333	17.21	0.00	0.00	0.00
15	B_3g	1029	983	0.00	8.02	0.75	0.86
16	B_3u	2598	2482	147.21	0.00	0.00	0.00
17	B_3u	1712	1636	463.08	0.00	0.00	0.00
18	B_3u	1195	1141	64.25	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.878	0.000	0.000
B2	-0.878	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.457	1.039	0.000
H6	1.457	-1.039	0.000
H7	-1.457	1.039	0.000
H8	-1.457	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7556	1.3157	1.3157	1.1894	1.1894	2.5553	2.5553
B2	1.7556		1.3157	1.3157	2.5553	2.5553	1.1894	1.1894
H3	1.3157	1.3157		1.9602	2.0401	2.0401	2.0401	2.0401
H4	1.3157	1.3157	1.9602		2.0401	2.0401	2.0401	2.0401
H5	1.1894	2.5553	2.0401	2.0401		2.0780	2.9135	3.5786
H6	1.1894	2.5553	2.0401	2.0401	2.0780		3.5786	2.9135
H7	2.5553	1.1894	2.0401	2.0401	2.9135	3.5786		2.0780
H8	2.5553	1.1894	2.0401	2.0401	3.5786	2.9135	2.0780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.694	B1	H4	B2	83.694
H3	B1	H4	96.306	H3	B1	H5	108.950
H3	B1	H6	108.950	H3	B2	H4	96.306
H3	B2	H7	108.950	H3	B2	H8	108.950
H4	B1	H5	108.950	H4	B1	H6	108.950
H4	B2	H7	108.950	H4	B2	H8	108.950
H5	B1	H6	121.745	H7	B2	H8	121.745

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.210
2	B	-0.210
3	H	0.078
4	H	0.078
5	H	0.066
6	H	0.066
7	H	0.066
8	H	0.066

<r²>	33.151
(<r²>)^1/2	5.758

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)