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	hartrees
Energy at 0K	-52.555941
Energy at 298.15K	-52.561763
HF Energy	-52.555941
Nuclear repulsion energy	32.053598

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	3049	2693	0.00	59.79	0.17	0.29
2	A_g	2363	2087	0.00	35.66	0.24	0.39
3	A_g	1338	1182	0.00	17.36	0.74	0.85
4	A_g	854	754	0.00	11.23	0.42	0.59
5	A_u	939	829	0.00	0.00	0.00	0.00
6	B_1g	3202	2828	0.00	42.89	0.75	0.86
7	B_1g	1024	905	0.00	7.07	0.75	0.86
8	B_1u	2255	1991	0.83	0.00	0.00	0.00
9	B_1u	1101	972	43.09	0.00	0.00	0.00
10	B_2g	1882	1662	0.00	9.03	0.75	0.86
11	B_2g	938	829	0.00	0.42	0.75	0.86
12	B_2u	3204	2830	1.63	0.00	0.00	0.00
13	B_2u	1057	933	0.00	0.00	0.00	0.00
14	B_2u	362	320	20.49	0.00	0.00	0.00
15	B_3g	1199	1059	0.00	17.01	0.75	0.86
16	B_3u	3048	2691	9.73	0.00	0.00	0.00
17	B_3u	1703	1504	558.61	0.00	0.00	0.00
18	B_3u	1330	1174	95.40	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.895	0.000	0.000
B2	-0.895	0.000	0.000
H3	0.000	0.000	0.992
H4	0.000	0.000	-0.992
H5	1.456	1.021	0.000
H6	1.456	-1.021	0.000
H7	-1.456	1.021	0.000
H8	-1.456	-1.021	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7892	1.3356	1.3356	1.1654	1.1654	2.5630	2.5630
B2	1.7892		1.3356	1.3356	2.5630	2.5630	1.1654	1.1654
H3	1.3356	1.3356		1.9835	2.0364	2.0364	2.0364	2.0364
H4	1.3356	1.3356	1.9835		2.0364	2.0364	2.0364	2.0364
H5	1.1654	2.5630	2.0364	2.0364		2.0424	2.9123	3.5571
H6	1.1654	2.5630	2.0364	2.0364	2.0424		3.5571	2.9123
H7	2.5630	1.1654	2.0364	2.0364	2.9123	3.5571		2.0424
H8	2.5630	1.1654	2.0364	2.0364	3.5571	2.9123	2.0424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.103	B1	H4	B2	84.103
H3	B1	H4	95.897	H3	B1	H5	108.828
H3	B1	H6	108.828	H3	B2	H4	95.897
H3	B2	H7	108.828	H3	B2	H8	108.828
H4	B1	H5	108.828	H4	B1	H6	108.828
H4	B2	H7	108.828	H4	B2	H8	108.828
H5	B1	H6	122.391	H7	B2	H8	122.391

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HSEh1PBE/STO-3G

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	-0.020
2	B	-0.020
3	H	0.041
4	H	0.041
5	H	-0.011
6	H	-0.011
7	H	-0.011
8	H	-0.011

<r²>	32.582
(<r²>)^1/2	5.708

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)