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	hartrees
Energy at 0K	-189.432442
Energy at 298.15K	-189.435268
Nuclear repulsion energy	72.655063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2960	2943	36.15
2	A₁	1472	1464	7.28
3	A₁	1281	1274	38.05
4	A₁	795	790	2.39
5	A₂	957	951	0.00
6	B₁	3053	3035	49.88
7	B₁	1129	1122	8.00
8	B₂	1183	1176	1.50
9	B₂	900	894	19.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.735
H2	0.941	0.000	1.324
H3	-0.941	0.000	1.324
O4	0.000	0.756	-0.441
O5	0.000	-0.756	-0.441

	C1	H2	H3	O4	O5
C1		1.1100	1.1100	1.3984	1.3984
H2	1.1100		1.8813	2.1387	2.1387
H3	1.1100	1.8813		2.1387	2.1387
O4	1.3984	2.1387	2.1387		1.5115
O5	1.3984	2.1387	2.1387	1.5115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.285	C1	O5	O4	57.285
H2	C1	H3	115.872	H2	C1	O4	116.529
H2	C1	O5	116.529	H3	C1	O4	116.529
H3	C1	O5	116.529	O4	C1	O5	65.430

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/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	0.222
2	H	0.045
3	H	0.045
4	O	-0.156
5	O	-0.156

	x	y	z	Total
	0.000	0.000	2.253	2.253
CHELPG
AIM
ESP

<r²>	31.055
(<r²>)^1/2	5.573

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)