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	hartrees
Energy at 0K	-53.274209
Energy at 298.15K	-53.280019
HF Energy	-53.274209
Nuclear repulsion energy	31.944502

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	2561	2522	0.00	326.28	0.06	0.12
2	A_g	2122	2090	0.00	83.69	0.05	0.10
3	A_g	1170	1152	0.00	6.92	0.59	0.75
4	A_g	774	762	0.00	18.91	0.14	0.25
5	A_u	828	815	0.00	0.00	0.00	0.00
6	B_1g	2635	2595	0.00	127.38	0.75	0.86
7	B_1g	917	903	0.00	0.47	0.75	0.86
8	B_1u	1975	1945	6.01	0.00	0.00	0.00
9	B_1u	969	954	22.22	0.00	0.00	0.00
10	B_2g	1827	1799	0.00	3.11	0.75	0.86
11	B_2g	874	860	0.00	0.01	0.75	0.86
12	B_2u	2651	2610	185.87	0.00	0.00	0.00
13	B_2u	911	897	0.28	0.00	0.00	0.00
14	B_2u	333	328	16.04	0.00	0.00	0.00
15	B_3g	978	963	0.00	5.65	0.75	0.86
16	B_3u	2549	2510	153.25	0.00	0.00	0.00
17	B_3u	1664	1639	412.70	0.00	0.00	0.00
18	B_3u	1164	1146	76.40	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.886	0.000	0.000
B2	-0.886	0.000	0.000
H3	0.000	0.000	0.983
H4	0.000	0.000	-0.983
H5	1.465	1.044	0.000
H6	1.465	-1.044	0.000
H7	-1.465	1.044	0.000
H8	-1.465	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7720	1.3231	1.3231	1.1935	1.1935	2.5720	2.5720
B2	1.7720		1.3231	1.3231	2.5720	2.5720	1.1935	1.1935
H3	1.3231	1.3231		1.9653	2.0495	2.0495	2.0495	2.0495
H4	1.3231	1.3231	1.9653		2.0495	2.0495	2.0495	2.0495
H5	1.1935	2.5720	2.0495	2.0495		2.0877	2.9294	3.5972
H6	1.1935	2.5720	2.0495	2.0495	2.0877		3.5972	2.9294
H7	2.5720	1.1935	2.0495	2.0495	2.9294	3.5972		2.0877
H8	2.5720	1.1935	2.0495	2.0495	3.5972	2.9294	2.0877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.078	B1	H4	B2	84.078
H3	B1	H4	95.922	H3	B1	H5	108.946
H3	B1	H6	108.946	H3	B2	H4	95.922
H3	B2	H7	108.946	H3	B2	H8	108.946
H4	B1	H5	108.946	H4	B1	H6	108.946
H4	B2	H7	108.946	H4	B2	H8	108.946
H5	B1	H6	121.994	H7	B2	H8	121.994

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/aug-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	-0.128
2	B	-0.128
3	H	0.124
4	H	0.124
5	H	0.002
6	H	0.002
7	H	0.002
8	H	0.002

<r²>	33.538
(<r²>)^1/2	5.791

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)