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	hartrees
Energy at 0K	-151.562183
Energy at 298.15K	-151.564435
HF Energy	-151.562183
Nuclear repulsion energy	36.008952

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	3593	3593	8.02	123.21	0.10	0.18
2	A	1368	1368	0.61	8.63	0.24	0.39
3	A	860	860	0.55	12.11	0.19	0.32
4	A	361	361	150.81	0.88	0.75	0.86
5	B	3592	3592	39.26	30.52	0.75	0.86
6	B	1260	1260	92.69	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.744	-0.059
O2	0.000	-0.744	-0.059
H3	0.809	0.911	0.472
H4	-0.809	-0.911	0.472

	O1	O2	H3	H4
O1		1.4888	0.9814	1.9170
O2	1.4888		1.9170	0.9814
H3	0.9814	1.9170		2.4358
H4	1.9170	0.9814	2.4358

Number	Element	Mulliken
1	O	-0.265
2	O	-0.265
3	H	0.265
4	H	0.265

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

using model chemistry: BLYP/daug-cc-pVDZ

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	2.291	0.253	0.000
y	0.253	3.087	0.000
z	0.000	0.000	2.150

<r²>	19.445
(<r²>)^1/2	4.410

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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