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	hartrees
Energy at 0K	-187.048970
Energy at 298.15K	-187.051802
Nuclear repulsion energy	71.288801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	2908	1.12
2	A₁	1645	1456	0.15
3	A₁	1423	1260	0.93
4	A₁	1085	960	0.30
5	A₂	1000	885	0.00
6	B₁	3437	3042	4.06
7	B₁	1145	1013	6.58
8	B₂	1208	1069	8.56
9	B₂	985	872	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
H2	0.937	0.000	1.388
H3	-0.937	0.000	1.388
O4	0.000	0.741	-0.470
O5	0.000	-0.741	-0.470

	C1	H2	H3	O4	O5
C1		1.1118	1.1118	1.4611	1.4611
H2	1.1118		1.8746	2.2085	2.2085
H3	1.1118	1.8746		2.2085	2.2085
O4	1.4611	2.2085	2.2085		1.4815
O5	1.4611	2.2085	2.2085	1.4815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	59.538	C1	O5	O4	59.538
H2	C1	H3	114.918	H2	C1	O4	117.623
H2	C1	O5	117.623	H3	C1	O4	117.623
H3	C1	O5	117.623	O4	C1	O5	60.925

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B3PW91/STO-3G

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	-0.010
2	H	0.099
3	H	0.099
4	O	-0.094
5	O	-0.094

	x	y	z	Total
	0.000	0.000	1.636	1.636
CHELPG
AIM
ESP

<r²>	31.087
(<r²>)^1/2	5.576

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)