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	hartrees
Energy at 0K	-9.160449
Energy at 298.15K	-9.166311
HF Energy	-9.160449
Nuclear repulsion energy	18.625629

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	2637	2637	0.00	218.23	0.15	0.26
2	A_g	2105	2105	0.00	61.51	0.21	0.34
3	A_g	1178	1178	0.00	15.30	0.75	0.85
4	A_g	811	811	0.00	19.75	0.33	0.49
5	A_u	843	843	0.00	0.00	0.28	0.44
6	B_1g	2715	2715	0.00	91.06	0.75	0.86
7	B_1g	929	929	0.00	4.70	0.75	0.86
8	B_1u	1956	1956	37.09	0.00	0.00	0.00
9	B_1u	999	999	4.17	0.00	0.75	0.86
10	B_2g	1870	1870	0.00	8.66	0.75	0.86
11	B_2g	892	892	0.00	0.02	0.75	0.86
12	B_2u	2730	2730	224.69	0.00	0.00	0.00
13	B_2u	972	972	0.93	0.00	0.00	0.00
14	B_2u	351	351	13.10	0.00	0.00	0.00
15	B_3g	1080	1080	0.00	9.14	0.75	0.86
16	B_3u	2617	2617	184.52	0.00	0.00	0.00
17	B_3u	1741	1741	620.54	0.00	0.00	0.00
18	B_3u	1163	1163	69.07	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.903	0.000	0.000
B2	-0.903	0.000	0.000
H3	0.000	0.000	0.978
H4	0.000	0.000	-0.978
H5	1.477	1.052	0.000
H6	1.477	-1.052	0.000
H7	-1.477	1.052	0.000
H8	-1.477	-1.052	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8065	1.3312	1.3312	1.1982	1.1982	2.6021	2.6021
B2	1.8065		1.3312	1.3312	2.6021	2.6021	1.1982	1.1982
H3	1.3312	1.3312		1.9558	2.0600	2.0600	2.0600	2.0600
H4	1.3312	1.3312	1.9558		2.0600	2.0600	2.0600	2.0600
H5	1.1982	2.6021	2.0600	2.0600		2.1040	2.9535	3.6263
H6	1.1982	2.6021	2.0600	2.0600	2.1040		3.6263	2.9535
H7	2.6021	1.1982	2.0600	2.0600	2.9535	3.6263		2.1040
H8	2.6021	1.1982	2.0600	2.0600	3.6263	2.9535	2.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.456	B1	H4	B2	85.456
H3	B1	H4	94.544	H3	B1	H5	108.952
H3	B1	H6	108.952	H3	B2	H4	94.544
H3	B2	H7	108.952	H3	B2	H8	108.952
H4	B1	H5	108.952	H4	B1	H6	108.952
H4	B2	H7	108.952	H4	B2	H8	108.952
H5	B1	H6	122.804	H7	B2	H8	122.804

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/CEP-31G*

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	-0.506
2	B	-0.506
3	H	0.201
4	H	0.201
5	H	0.152
6	H	0.152
7	H	0.152
8	H	0.152

<r²>	30.313
(<r²>)^1/2	5.506

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)