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	hartrees
Energy at 0K	-53.172616
Energy at 298.15K	-53.178341
HF Energy	-53.172616
Nuclear repulsion energy	31.934060

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	2549	2523	0.00	251.96	0.12	0.22
2	A_g	2125	2102	0.00	76.71	0.06	0.12
3	A_g	1143	1131	0.00	11.41	0.68	0.81
4	A_g	788	780	0.00	17.28	0.18	0.31
5	A_u	828	820	0.00	0.00	0.00	0.00
6	B_1g	2627	2600	0.00	119.45	0.75	0.86
7	B_1g	905	896	0.00	1.02	0.75	0.86
8	B_1u	1990	1970	2.08	0.00	0.00	0.00
9	B_1u	947	937	13.65	0.00	0.00	0.00
10	B_2g	1824	1805	0.00	3.82	0.75	0.86
11	B_2g	875	866	0.00	4.35	0.75	0.86
12	B_2u	2642	2615	159.78	0.00	0.00	0.00
13	B_2u	873	864	0.00	0.00	0.00	0.00
14	B_2u	292	289	17.47	0.00	0.00	0.00
15	B_3g	962	952	0.00	29.38	0.75	0.86
16	B_3u	2536	2509	141.62	0.00	0.00	0.00
17	B_3u	1655	1638	367.29	0.00	0.00	0.00
18	B_3u	1137	1126	57.38	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.882	0.000	0.000
B2	-0.882	0.000	0.000
H3	0.000	0.000	0.989
H4	0.000	0.000	-0.989
H5	1.462	1.048	0.000
H6	1.462	-1.048	0.000
H7	-1.462	1.048	0.000
H8	-1.462	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7633	1.3252	1.3252	1.1982	1.1982	2.5675	2.5675
B2	1.7633		1.3252	1.3252	2.5675	2.5675	1.1982	1.1982
H3	1.3252	1.3252		1.9787	2.0531	2.0531	2.0531	2.0531
H4	1.3252	1.3252	1.9787		2.0531	2.0531	2.0531	2.0531
H5	1.1982	2.5675	2.0531	2.0531		2.0966	2.9241	3.5981
H6	1.1982	2.5675	2.0531	2.0531	2.0966		3.5981	2.9241
H7	2.5675	1.1982	2.0531	2.0531	2.9241	3.5981		2.0966
H8	2.5675	1.1982	2.0531	2.0531	3.5981	2.9241	2.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.413	B1	H4	B2	83.413
H3	B1	H4	96.587	H3	B1	H5	108.800
H3	B1	H6	108.800	H3	B2	H4	96.587
H3	B2	H7	108.800	H3	B2	H8	108.800
H4	B1	H5	108.800	H4	B1	H6	108.800
H4	B2	H7	108.800	H4	B2	H8	108.800
H5	B1	H6	122.057	H7	B2	H8	122.057

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBE/6-311G*

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	-0.416
2	B	-0.416
3	H	0.206
4	H	0.206
5	H	0.105
6	H	0.105
7	H	0.105
8	H	0.105

<r²>	33.523
(<r²>)^1/2	5.790

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)