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	hartrees
Energy at 0K	-53.258092
Energy at 298.15K	-53.263987
HF Energy	-53.258092
Nuclear repulsion energy	32.284068

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	2666	2666	0.00	280.48	0.06	0.12
2	A_g	2208	2208	0.00	83.14	0.05	0.10
3	A_g	1210	1210	0.00	4.50	0.70	0.82
4	A_g	819	819	0.00	19.19	0.14	0.24
5	A_u	861	861	0.00	0.00	0.19	0.00
6	B_1g	2745	2745	0.00	100.84	0.75	0.86
7	B_1g	935	935	0.00	0.56	0.75	0.86
8	B_1u	2037	2037	8.20	0.00	0.00	0.00
9	B_1u	998	998	24.26	0.00	0.00	0.00
10	B_2g	1909	1909	0.00	2.81	0.75	0.86
11	B_2g	892	892	0.00	0.18	0.75	0.86
12	B_2u	2758	2758	156.28	0.00	0.00	0.00
13	B_2u	963	963	0.39	0.00	0.00	0.00
14	B_2u	347	347	16.53	0.00	0.00	0.00
15	B_3g	1052	1052	0.00	5.28	0.75	0.86
16	B_3u	2652	2652	134.45	0.00	0.00	0.00
17	B_3u	1746	1746	495.91	0.00	0.00	0.00
18	B_3u	1200	1200	70.76	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.876	0.000	0.000
B2	-0.876	0.000	0.000
H3	0.000	0.000	0.974
H4	0.000	0.000	-0.974
H5	1.448	1.034	0.000
H6	1.448	-1.034	0.000
H7	-1.448	1.034	0.000
H8	-1.448	-1.034	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7510	1.3095	1.3095	1.1822	1.1822	2.5433	2.5433
B2	1.7510		1.3095	1.3095	2.5433	2.5433	1.1822	1.1822
H3	1.3095	1.3095		1.9475	2.0285	2.0285	2.0285	2.0285
H4	1.3095	1.3095	1.9475		2.0285	2.0285	2.0285	2.0285
H5	1.1822	2.5433	2.0285	2.0285		2.0689	2.8958	3.5589
H6	1.1822	2.5433	2.0285	2.0285	2.0689		3.5589	2.8958
H7	2.5433	1.1822	2.0285	2.0285	2.8958	3.5589		2.0689
H8	2.5433	1.1822	2.0285	2.0285	3.5589	2.8958	2.0689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.918	B1	H4	B2	83.918
H3	B1	H4	96.082	H3	B1	H5	108.886
H3	B1	H6	108.886	H3	B2	H4	96.082
H3	B2	H7	108.886	H3	B2	H8	108.886
H4	B1	H5	108.886	H4	B1	H6	108.886
H4	B2	H7	108.886	H4	B2	H8	108.886
H5	B1	H6	122.089	H7	B2	H8	122.089

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.509
2	B	-0.509
3	H	0.288
4	H	0.288
5	H	0.110
6	H	0.110
7	H	0.110
8	H	0.110

<r²>	32.940
(<r²>)^1/2	5.739

All results from a given calculation for B2H6 (Diborane)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)