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	hartrees
Energy at 0K	-53.251528
Energy at 298.15K	-53.257319
HF Energy	-53.251528
Nuclear repulsion energy	31.805644

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	2593	2542	0.00	220.79	0.12	0.22
2	A_g	2149	2107	0.00	73.58	0.10	0.19
3	A_g	1177	1154	0.00	15.28	0.72	0.84
4	A_g	774	759	0.00	16.22	0.22	0.36
5	A_u	830	814	0.00	0.00	0.00	0.00
6	B_1g	2671	2618	0.00	108.75	0.75	0.86
7	B_1g	924	906	0.00	2.30	0.75	0.86
8	B_1u	2003	1964	17.32	0.00	0.00	0.00
9	B_1u	978	959	19.12	0.00	0.00	0.00
10	B_2g	1837	1801	0.00	4.54	0.75	0.86
11	B_2g	874	857	0.00	4.41	0.75	0.86
12	B_2u	2685	2632	195.98	0.00	0.00	0.00
13	B_2u	934	916	0.74	0.00	0.00	0.00
14	B_2u	326	319	13.14	0.00	0.00	0.00
15	B_3g	1014	994	0.00	36.77	0.75	0.86
16	B_3u	2580	2530	158.23	0.00	0.00	0.00
17	B_3u	1682	1649	422.93	0.00	0.00	0.00
18	B_3u	1173	1150	78.35	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.891	0.000	0.000
B2	-0.891	0.000	0.000
H3	0.000	0.000	0.984
H4	0.000	0.000	-0.984
H5	1.470	1.049	0.000
H6	1.470	-1.049	0.000
H7	-1.470	1.049	0.000
H8	-1.470	-1.049	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7826	1.3276	1.3276	1.1984	1.1984	2.5838	2.5838
B2	1.7826		1.3276	1.3276	2.5838	2.5838	1.1984	1.1984
H3	1.3276	1.3276		1.9679	2.0566	2.0566	2.0566	2.0566
H4	1.3276	1.3276	1.9679		2.0566	2.0566	2.0566	2.0566
H5	1.1984	2.5838	2.0566	2.0566		2.0990	2.9395	3.6120
H6	1.1984	2.5838	2.0566	2.0566	2.0990		3.6120	2.9395
H7	2.5838	1.1984	2.0566	2.0566	2.9395	3.6120		2.0990
H8	2.5838	1.1984	2.0566	2.0566	3.6120	2.9395	2.0990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.342	B1	H4	B2	84.342
H3	B1	H4	95.658	H3	B1	H5	108.909
H3	B1	H6	108.909	H3	B2	H4	95.658
H3	B2	H7	108.909	H3	B2	H8	108.909
H4	B1	H5	108.909	H4	B1	H6	108.909
H4	B2	H7	108.909	H4	B2	H8	108.909
H5	B1	H6	122.275	H7	B2	H8	122.275

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/6-31G*

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	-0.117
2	B	-0.117
3	H	0.094
4	H	0.094
5	H	0.012
6	H	0.012
7	H	0.012
8	H	0.012

<r²>	33.464
(<r²>)^1/2	5.785

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)