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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	-150.543594
Energy at 298.15K	-150.545433
HF Energy	-150.543594
Nuclear repulsion energy	34.869537

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	3305	3275	0.00	132.53	0.36	0.53
2	A	1447	1434	0.00	14.55	0.69	0.82
3	A	959	950	0.00	9.52	0.25	0.40
4	A	68	67	316.49	0.00	0.73	0.85
5	B	3335	3305	7.54	0.00	0.75	0.86
6	B	1130	1120	141.66	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.773	-0.000
O2	0.000	-0.773	-0.000
H3	1.008	0.870	0.000
H4	-1.008	-0.870	0.000

	O1	O2	H3	H4
O1		1.5452	1.0128	1.9271
O2	1.5452		1.9271	1.0128
H3	1.0128	1.9271		2.6630
H4	1.9271	1.0128	2.6630

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

using model chemistry: PBEPBEultrafine/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	3307	3276	0.00
2	A_g	1447	1433	0.00
3	A_g	958	950	0.00
4	A_u	56	56	316.57
5	B_u	3337	3306	7.55
6	B_u	1130	1119	141.70

	O1	O2	H3	H4
O1		1.5453	1.0127	1.9271
O2	1.5453		1.9271	1.0127
H3	1.0127	1.9271		2.6627
H4	1.9271	1.0127	2.6627

Number	Element	Mulliken
1	O	-0.359
2	O	-0.359
3	H	0.359
4	H	0.359

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

	x	y	z
x	1.665	0.445	0.000
y	0.445	1.900	0.000
z	0.000	0.000	0.189

<r²>	19.522
(<r²>)^1/2	4.418

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (C2h)

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