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	hartrees
Energy at 0K	-53.238092
Energy at 298.15K	-53.243933
HF Energy	-53.238092
Nuclear repulsion energy	31.684380

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	2646	2646	0.00	208.69	0.11	0.20
2	A_g	2107	2107	0.00	77.19	0.12	0.22
3	A_g	1154	1154	0.00	21.79	0.75	0.86
4	A_g	786	786	0.00	24.08	0.31	0.47
5	A_u	848	848	0.00	0.00	0.00	0.00
6	B_1g	2746	2746	0.00	84.09	0.75	0.86
7	B_1g	929	929	0.00	10.14	0.75	0.86
8	B_1u	1945	1945	22.98	0.00	0.00	0.00
9	B_1u	1005	1005	0.24	0.00	0.75	0.86
10	B_2g	1799	1799	0.00	7.62	0.75	0.86
11	B_2g	891	891	0.00	0.03	0.75	0.86
12	B_2u	2760	2760	198.03	0.00	0.00	0.00
13	B_2u	937	937	1.44	0.00	0.00	0.00
14	B_2u	349	349	14.13	0.00	0.00	0.00
15	B_3g	1042	1042	0.00	29.68	0.75	0.86
16	B_3u	2628	2628	160.76	0.00	0.00	0.00
17	B_3u	1651	1651	707.77	0.00	0.00	0.00
18	B_3u	1154	1154	50.93	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.902	0.000	0.000
B2	-0.902	0.000	0.000
H3	0.000	0.000	0.991
H4	0.000	0.000	-0.991
H5	1.474	1.044	0.000
H6	1.474	-1.044	0.000
H7	-1.474	1.044	0.000
H8	-1.474	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8033	1.3398	1.3398	1.1905	1.1905	2.5952	2.5952
B2	1.8033		1.3398	1.3398	2.5952	2.5952	1.1905	1.1905
H3	1.3398	1.3398		1.9819	2.0604	2.0604	2.0604	2.0604
H4	1.3398	1.3398	1.9819		2.0604	2.0604	2.0604	2.0604
H5	1.1905	2.5952	2.0604	2.0604		2.0873	2.9488	3.6128
H6	1.1905	2.5952	2.0604	2.0604	2.0873		3.6128	2.9488
H7	2.5952	1.1905	2.0604	2.0604	2.9488	3.6128		2.0873
H8	2.5952	1.1905	2.0604	2.0604	3.6128	2.9488	2.0873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.597	B1	H4	B2	84.597
H3	B1	H4	95.403	H3	B1	H5	108.892
H3	B1	H6	108.892	H3	B2	H4	95.403
H3	B2	H7	108.892	H3	B2	H8	108.892
H4	B1	H5	108.892	H4	B1	H6	108.892
H4	B2	H7	108.892	H4	B2	H8	108.892
H5	B1	H6	122.485	H7	B2	H8	122.485

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/SDD

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	-0.453
2	B	-0.453
3	H	0.156
4	H	0.156
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.148

<r²>	33.783
(<r²>)^1/2	5.812

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for B₂H₆ (Diborane)