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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	C2h	¹A_g

	hartrees
Energy at 0K	-151.454643
Energy at 298.15K
HF Energy	-150.851191
Nuclear repulsion energy	37.261746

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.715	-0.059
O2	0.000	-0.715	-0.059
H3	0.779	0.897	0.470
H4	-0.779	-0.897	0.470

	O1	O2	H3	H4
O1		1.4307	0.9587	1.8667
O2	1.4307		1.8667	0.9587
H3	0.9587	1.8667		2.3756
H4	1.8667	0.9587	2.3756

	hartrees
Energy at 0K	-151.452766
Energy at 298.15K
HF Energy	-150.849219
Nuclear repulsion energy	37.114147

All results from a given calculation for H₂O₂ (Hydrogen peroxide)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

	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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Atom	x (Å)	y (Å)
O1	0.000	0.720
O2	0.000	-0.720
H3	0.945	0.876
H4	-0.945	-0.876

	O1	O2	H3	H4
O1		1.4410	0.9576	1.8551
O2	1.4410		1.8551	0.9576
H3	0.9576	1.8551		2.5769
H4	1.8551	0.9576	2.5769

All results from a given calculation for H2O2 (Hydrogen peroxide)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

All results from a given calculation for H₂O₂ (Hydrogen peroxide)