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	hartrees
Energy at 0K	-1.179422
Energy at 298.15K	-1.179343
HF Energy	-1.179422
Nuclear repulsion energy	0.711796

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.000	0.372
H2	0.000	0.000	-0.372

	H1	H2
H1		0.7434
H2	0.7434

Number	Element	Mulliken	CHELPG	AIM	ESP
1	H	0.000
2	H	0.000

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

All results from a given calculation for H₂ (Hydrogen diatomic)

using model chemistry: B3PW91/cc-pVQZ

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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<r²>	1.449
(<r²>)^1/2	1.204

All results from a given calculation for H2 (Hydrogen diatomic)

using model chemistry: B3PW91/cc-pVQZ

States and conformations

All results from a given calculation for H₂ (Hydrogen diatomic)