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	hartrees
Energy at 0K	-53.187984
Energy at 298.15K	-53.193734
HF Energy	-53.187984
Nuclear repulsion energy	32.029216

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	2560	2560	0.00	285.41	0.09	0.16
2	A_g	2143	2143	0.00	77.76	0.05	0.10
3	A_g	1151	1151	0.00	8.80	0.65	0.79
4	A_g	795	795	0.00	18.56	0.17	0.29
5	A_u	827	827	0.00	0.00	0.00	0.00
6	B_1g	2637	2637	0.00	113.63	0.75	0.86
7	B_1g	905	905	0.00	0.99	0.75	0.86
8	B_1u	1998	1998	1.87	0.00	0.00	0.00
9	B_1u	953	953	17.66	0.00	0.00	0.00
10	B_2g	1849	1849	0.00	3.21	0.75	0.86
11	B_2g	877	877	0.00	0.14	0.75	0.86
12	B_2u	2652	2652	151.63	0.00	0.00	0.00
13	B_2u	870	870	0.00	0.00	0.00	0.00
14	B_2u	307	307	17.54	0.00	0.00	0.00
15	B_3g	939	939	0.00	6.81	0.75	0.86
16	B_3u	2548	2548	134.72	0.00	0.00	0.00
17	B_3u	1674	1674	344.35	0.00	0.00	0.00
18	B_3u	1146	1146	54.62	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	0.986
H4	0.000	0.000	-0.986
H5	1.460	1.045	0.000
H6	1.460	-1.045	0.000
H7	-1.460	1.045	0.000
H8	-1.460	-1.045	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7559	1.3202	1.3202	1.1962	1.1962	2.5612	2.5612
B2	1.7559		1.3202	1.3202	2.5612	2.5612	1.1962	1.1962
H3	1.3202	1.3202		1.9719	2.0485	2.0485	2.0485	2.0485
H4	1.3202	1.3202	1.9719		2.0485	2.0485	2.0485	2.0485
H5	1.1962	2.5612	2.0485	2.0485		2.0896	2.9208	3.5913
H6	1.1962	2.5612	2.0485	2.0485	2.0896		3.5913	2.9208
H7	2.5612	1.1962	2.0485	2.0485	2.9208	3.5913		2.0896
H8	2.5612	1.1962	2.0485	2.0485	3.5913	2.9208	2.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.367	B1	H4	B2	83.367
H3	B1	H4	96.633	H3	B1	H5	108.893
H3	B1	H6	108.893	H3	B2	H4	96.633
H3	B2	H7	108.893	H3	B2	H8	108.893
H4	B1	H5	108.893	H4	B1	H6	108.893
H4	B2	H7	108.893	H4	B2	H8	108.893
H5	B1	H6	121.726	H7	B2	H8	121.726

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.147
2	B	-0.147
3	H	0.075
4	H	0.075
5	H	0.036
6	H	0.036
7	H	0.036
8	H	0.036

<r²>	33.356
(<r²>)^1/2	5.775

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)