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	hartrees
Energy at 0K	-189.489491
Energy at 298.15K	-189.492301
Nuclear repulsion energy	71.066113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	2999	9.69
2	A₁	1577	1492	0.53
3	A₁	1234	1168	22.60
4	A₁	768	727	0.92
5	A₂	1017	962	0.00
6	B₁	3285	3110	25.94
7	B₁	1168	1106	6.37
8	B₂	1255	1188	9.31
9	B₂	823	779	11.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.754
H2	0.926	0.000	1.317
H3	-0.926	0.000	1.317
O4	0.000	0.784	-0.447
O5	0.000	-0.784	-0.447

	C1	H2	H3	O4	O5
C1		1.0836	1.0836	1.4344	1.4344
H2	1.0836		1.8511	2.1414	2.1414
H3	1.0836	1.8511		2.1414	2.1414
O4	1.4344	2.1414	2.1414		1.5682
O5	1.4344	2.1414	2.1414	1.5682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	56.864	C1	O5	O4	56.864
H2	C1	H3	117.325	H2	C1	O4	115.817
H2	C1	O5	115.817	H3	C1	O4	115.817
H3	C1	O5	115.817	O4	C1	O5	66.273

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: mPW1PW91/6-31G

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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Number	Element	Mulliken
1	C	0.189
2	H	0.206
3	H	0.206
4	O	-0.300
5	O	-0.300

	x	y	z	Total
	0.000	0.000	3.145	3.145
CHELPG
AIM
ESP

<r²>	32.121
(<r²>)^1/2	5.668

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)