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	hartrees
Energy at 0K	-53.289406
Energy at 298.15K	-53.295291
HF Energy	-53.289406
Nuclear repulsion energy	32.148317

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	2611	2611	0.00	282.88	0.08	0.14
2	A_g	2182	2182	0.00	81.00	0.05	0.10
3	A_g	1203	1203	0.00	6.22	0.72	0.84
4	A_g	812	812	0.00	19.49	0.15	0.27
5	A_u	852	852	0.00	0.00	0.00	0.00
6	B_1g	2685	2685	0.00	109.53	0.75	0.86
7	B_1g	938	938	0.00	0.66	0.75	0.86
8	B_1u	2024	2024	6.76	0.00	0.00	0.00
9	B_1u	987	987	21.47	0.00	0.00	0.00
10	B_2g	1880	1880	0.00	2.98	0.75	0.86
11	B_2g	904	904	0.00	0.00	0.75	0.86
12	B_2u	2699	2699	172.11	0.00	0.00	0.00
13	B_2u	948	948	0.26	0.00	0.00	0.00
14	B_2u	350	350	17.11	0.00	0.00	0.00
15	B_3g	1028	1028	0.00	8.53	0.75	0.86
16	B_3u	2596	2596	147.05	0.00	0.00	0.00
17	B_3u	1709	1709	467.56	0.00	0.00	0.00
18	B_3u	1195	1195	63.82	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.456	1.038	0.000
H6	1.456	-1.038	0.000
H7	-1.456	1.038	0.000
H8	-1.456	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7548	1.3152	1.3152	1.1887	1.1887	2.5541	2.5541
B2	1.7548		1.3152	1.3152	2.5541	2.5541	1.1887	1.1887
H3	1.3152	1.3152		1.9596	2.0392	2.0392	2.0392	2.0392
H4	1.3152	1.3152	1.9596		2.0392	2.0392	2.0392	2.0392
H5	1.1887	2.5541	2.0392	2.0392		2.0767	2.9122	3.5768
H6	1.1887	2.5541	2.0392	2.0392	2.0767		3.5768	2.9122
H7	2.5541	1.1887	2.0392	2.0392	2.9122	3.5768		2.0767
H8	2.5541	1.1887	2.0392	2.0392	3.5768	2.9122	2.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.686	B1	H4	B2	83.686
H3	B1	H4	96.314	H3	B1	H5	108.951
H3	B1	H6	108.951	H3	B2	H4	96.314
H3	B2	H7	108.951	H3	B2	H8	108.951
H4	B1	H5	108.951	H4	B1	H6	108.951
H4	B2	H7	108.951	H4	B2	H8	108.951
H5	B1	H6	121.734	H7	B2	H8	121.734

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/cc-pVQZ

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	0.334
2	B	0.334
3	H	-0.072
4	H	-0.072
5	H	-0.131
6	H	-0.131
7	H	-0.131
8	H	-0.131

<r²>	33.124
(<r²>)^1/2	5.755

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)