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	hartrees
Energy at 0K	-53.171396
Energy at 298.15K	-53.177146
HF Energy	-53.171396
Nuclear repulsion energy	31.920416

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	2582	2547	0.00	219.77	0.12	0.22
2	A_g	2161	2131	0.00	75.50	0.09	0.16
3	A_g	1160	1144	0.00	16.01	0.71	0.83
4	A_g	797	786	0.00	16.12	0.22	0.36
5	A_u	829	818	0.00	0.00	0.00	0.00
6	B_1g	2662	2625	0.00	108.58	0.75	0.86
7	B_1g	913	900	0.00	2.30	0.75	0.86
8	B_1u	2012	1984	7.00	0.00	0.00	0.00
9	B_1u	960	947	15.64	0.00	0.75	0.86
10	B_2g	1846	1820	0.00	4.25	0.75	0.86
11	B_2g	877	865	0.00	4.18	0.75	0.86
12	B_2u	2675	2639	148.25	0.00	0.00	0.00
13	B_2u	879	867	0.02	0.00	0.75	0.86
14	B_2u	305	300	15.35	0.00	0.00	0.00
15	B_3g	957	943	0.00	33.41	0.75	0.86
16	B_3u	2570	2535	132.99	0.00	0.00	0.00
17	B_3u	1678	1655	337.32	0.00	0.00	0.00
18	B_3u	1157	1141	54.27	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	0.986
H4	0.000	0.000	-0.986
H5	1.466	1.048	0.000
H6	1.466	-1.048	0.000
H7	-1.466	1.048	0.000
H8	-1.466	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7649	1.3236	1.3236	1.1994	1.1994	2.5714	2.5714
B2	1.7649		1.3236	1.3236	2.5714	2.5714	1.1994	1.1994
H3	1.3236	1.3236		1.9729	2.0542	2.0542	2.0542	2.0542
H4	1.3236	1.3236	1.9729		2.0542	2.0542	2.0542	2.0542
H5	1.1994	2.5714	2.0542	2.0542		2.0962	2.9313	3.6037
H6	1.1994	2.5714	2.0542	2.0542	2.0962		3.6037	2.9313
H7	2.5714	1.1994	2.0542	2.0542	2.9313	3.6037		2.0962
H8	2.5714	1.1994	2.0542	2.0542	3.6037	2.9313	2.0962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.630	B1	H4	B2	83.630
H3	B1	H4	96.370	H3	B1	H5	108.916
H3	B1	H6	108.916	H3	B2	H4	96.370
H3	B2	H7	108.916	H3	B2	H8	108.916
H4	B1	H5	108.916	H4	B1	H6	108.916
H4	B2	H7	108.916	H4	B2	H8	108.916
H5	B1	H6	121.814	H7	B2	H8	121.814

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBE/6-31G**

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	-0.082
2	B	-0.082
3	H	0.085
4	H	0.085
5	H	-0.002
6	H	-0.002
7	H	-0.002
8	H	-0.002

<r²>	33.210
(<r²>)^1/2	5.763

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)