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

	hartrees
Energy at 0K	-150.646116
Energy at 298.15K	-150.647969
HF Energy	-150.646116
Nuclear repulsion energy	35.403092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3338	0.00
2	A	1504	1443	0.00
3	A	1017	975	0.00
4	A	67	64	362.03
5	B	3504	3362	19.04
6	B	1177	1129	151.63

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.760	-0.000
O2	0.000	-0.760	-0.000
H3	0.991	0.875	0.000
H4	-0.991	-0.875	0.000

	O1	O2	H3	H4
O1		1.5197	0.9975	1.9115
O2	1.5197		1.9115	0.9975
H3	0.9975	1.9115		2.6435
H4	1.9115	0.9975	2.6435

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

using model chemistry: B3PW91/3-21G*

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3480	3338	0.00
2	A_g	1504	1443	0.00
3	A_g	1016	975	0.00
4	A_u	61	58	362.07
5	B_u	3505	3363	19.05
6	B_u	1176	1129	151.64

	O1	O2	H3	H4
O1		1.5198	0.9974	1.9114
O2	1.5198		1.9114	0.9974
H3	0.9974	1.9114		2.6433
H4	1.9114	0.9974	2.6433

Number	Element	Mulliken
1	O	-0.381
2	O	-0.381
3	H	0.381
4	H	0.381

	x	y	z	Total
	0.000	0.000	0.002	0.002
CHELPG
AIM
ESP

	x	y	z
x	1.548	0.449	0.000
y	0.449	1.908	0.000
z	0.000	0.000	0.190

<r²>	19.119
(<r²>)^1/2	4.373

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

using model chemistry: B3PW91/3-21G*

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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