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	hartrees
Energy at 0K	-189.579114
Energy at 298.15K	-189.582000
Nuclear repulsion energy	73.823009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2957	29.66
2	A₁	1537	1473	8.93
3	A₁	1359	1302	44.83
4	A₁	857	821	2.22
5	A₂	1021	978	0.00
6	B₁	3188	3055	36.23
7	B₁	1176	1127	9.97
8	B₂	1249	1197	1.71
9	B₂	948	908	23.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.728
H2	0.932	0.000	1.309
H3	-0.932	0.000	1.309
O4	0.000	0.739	-0.437
O5	0.000	-0.739	-0.437

	C1	H2	H3	O4	O5
C1		1.0978	1.0978	1.3797	1.3797
H2	1.0978		1.8638	2.1122	2.1122
H3	1.0978	1.8638		2.1122	2.1122
O4	1.3797	2.1122	2.1122		1.4777
O5	1.3797	2.1122	2.1122	1.4777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.621	C1	O5	O4	57.621
H2	C1	H3	116.172	H2	C1	O4	116.516
H2	C1	O5	116.516	H3	C1	O4	116.516
H3	C1	O5	116.516	O4	C1	O5	64.758

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: mPW1PW91/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
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Number	Element	Mulliken
1	C	0.241
2	H	0.056
3	H	0.056
4	O	-0.177
5	O	-0.177

	x	y	z	Total
	0.000	0.000	2.463	2.463
CHELPG
AIM
ESP

<r²>	30.349
(<r²>)^1/2	5.509

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)