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	hartrees
Energy at 0K	-53.285674
Energy at 298.15K	-53.291555
HF Energy	-53.285674
Nuclear repulsion energy	32.133825

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	2615	2615	0.00	304.28	0.06	0.12
2	A_g	2183	2183	0.00	84.74	0.05	0.09
3	A_g	1204	1204	0.00	5.90	0.67	0.80
4	A_g	813	813	0.00	19.56	0.14	0.25
5	A_u	854	854	0.00	0.00	0.38	0.55
6	B_1g	2691	2691	0.00	111.19	0.75	0.86
7	B_1g	938	938	0.00	0.47	0.75	0.86
8	B_1u	2025	2025	6.39	0.00	0.00	0.00
9	B_1u	989	989	21.89	0.00	0.75	0.85
10	B_2g	1883	1883	0.00	3.06	0.75	0.86
11	B_2g	907	907	0.00	0.05	0.75	0.86
12	B_2u	2705	2705	171.35	0.00	0.75	0.86
13	B_2u	947	947	0.20	0.00	0.00	0.00
14	B_2u	353	353	17.49	0.00	0.00	0.00
15	B_3g	1030	1030	0.00	5.63	0.75	0.86
16	B_3u	2600	2600	146.34	0.00	0.75	0.86
17	B_3u	1710	1710	462.91	0.00	0.00	0.00
18	B_3u	1196	1196	65.56	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		1.7563	1.3157	1.3157	1.1890	1.1890	2.5554	2.5554
B2	1.7563		1.3157	1.3157	2.5554	2.5554	1.1890	1.1890
H3	1.3157	1.3157		1.9595	2.0398	2.0398	2.0398	2.0398
H4	1.3157	1.3157	1.9595		2.0398	2.0398	2.0398	2.0398
H5	1.1890	2.5554	2.0398	2.0398		2.0775	2.9133	3.5781
H6	1.1890	2.5554	2.0398	2.0398	2.0775		3.5781	2.9133
H7	2.5554	1.1890	2.0398	2.0398	2.9133	3.5781		2.0775
H8	2.5554	1.1890	2.0398	2.0398	3.5781	2.9133	2.0775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.739	B1	H4	B2	83.739
H3	B1	H4	96.261	H3	B1	H5	108.950
H3	B1	H6	108.950	H3	B2	H4	96.261
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	121.770	H7	B2	H8	121.770

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/daug-cc-pVTZ

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	-0.123
2	B	-0.123
3	H	0.146
4	H	0.146
5	H	-0.012
6	H	-0.012
7	H	-0.012
8	H	-0.012

<r²>	33.154
(<r²>)^1/2	5.758

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)