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	hartrees
Energy at 0K	-53.187467
Energy at 298.15K	-53.193227
HF Energy	-53.187467
Nuclear repulsion energy	32.024540

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	2559	2542	0.00	327.29	0.06	0.12
2	A_g	2141	2127	0.00	89.09	0.04	0.08
3	A_g	1151	1144	0.00	7.41	0.59	0.74
4	A_g	794	789	0.00	18.34	0.14	0.25
5	A_u	828	822	0.00	0.00	0.00	0.00
6	B_1g	2634	2617	0.00	127.79	0.75	0.86
7	B_1g	906	900	0.00	0.40	0.75	0.86
8	B_1u	1994	1982	1.71	0.00	0.00	0.00
9	B_1u	951	945	19.16	0.00	0.00	0.00
10	B_2g	1843	1831	0.00	3.17	0.75	0.86
11	B_2g	876	870	0.00	0.00	0.75	0.86
12	B_2u	2650	2633	151.35	0.00	0.00	0.00
13	B_2u	871	865	0.00	0.00	0.00	0.00
14	B_2u	308	306	17.65	0.00	0.00	0.00
15	B_3g	939	933	0.00	5.52	0.75	0.86
16	B_3u	2547	2530	134.85	0.00	0.00	0.00
17	B_3u	1671	1660	345.05	0.00	0.00	0.00
18	B_3u	1146	1138	56.77	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		1.7565	1.3206	1.3206	1.1961	1.1961	2.5615	2.5615
B2	1.7565		1.3206	1.3206	2.5615	2.5615	1.1961	1.1961
H3	1.3206	1.3206		1.9724	2.0487	2.0487	2.0487	2.0487
H4	1.3206	1.3206	1.9724		2.0487	2.0487	2.0487	2.0487
H5	1.1961	2.5615	2.0487	2.0487		2.0896	2.9209	3.5914
H6	1.1961	2.5615	2.0487	2.0487	2.0896		3.5914	2.9209
H7	2.5615	1.1961	2.0487	2.0487	2.9209	3.5914		2.0896
H8	2.5615	1.1961	2.0487	2.0487	3.5914	2.9209	2.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.374	B1	H4	B2	83.374
H3	B1	H4	96.626	H3	B1	H5	108.888
H3	B1	H6	108.888	H3	B2	H4	96.626
H3	B2	H7	108.888	H3	B2	H8	108.888
H4	B1	H5	108.888	H4	B1	H6	108.888
H4	B2	H7	108.888	H4	B2	H8	108.888
H5	B1	H6	121.744	H7	B2	H8	121.744

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBE/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	-0.127
2	B	-0.127
3	H	0.160
4	H	0.160
5	H	-0.016
6	H	-0.016
7	H	-0.016
8	H	-0.016

<r²>	33.372
(<r²>)^1/2	5.777

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)