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	hartrees
Energy at 0K	-189.435996
Energy at 298.15K	-189.438831
Nuclear repulsion energy	72.911935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2968	2937	35.32
2	A₁	1498	1483	4.05
3	A₁	1285	1271	34.24
4	A₁	808	800	2.42
5	A₂	967	957	0.00
6	B₁	3058	3027	41.06
7	B₁	1143	1131	6.61
8	B₂	1198	1185	2.26
9	B₂	906	897	17.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.735
H2	0.936	0.000	1.319
H3	-0.936	0.000	1.319
O4	0.000	0.752	-0.440
O5	0.000	-0.752	-0.440

	C1	H2	H3	O4	O5
C1		1.1027	1.1027	1.3954	1.3954
H2	1.1027		1.8711	2.1295	2.1295
H3	1.1027	1.8711		2.1295	2.1295
O4	1.3954	2.1295	2.1295		1.5044
O5	1.3954	2.1295	2.1295	1.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.380	C1	O5	O4	57.380
H2	C1	H3	116.086	H2	C1	O4	116.474
H2	C1	O5	116.474	H3	C1	O4	116.474
H3	C1	O5	116.474	O4	C1	O5	65.240

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.007
2	H	0.133
3	H	0.133
4	O	-0.129
5	O	-0.129

	x	y	z	Total
	0.000	0.000	2.185	2.185
CHELPG
AIM
ESP

<r²>	30.860
(<r²>)^1/2	5.555

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)