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	hartrees
Energy at 0K	-188.620456
Energy at 298.15K	-188.623415
Nuclear repulsion energy	75.224848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	2967	32.88
2	A₁	1673	1519	17.03
3	A₁	1479	1343	71.99
4	A₁	944	857	2.03
5	A₂	1142	1037	0.00
6	B₁	3371	3060	36.07
7	B₁	1274	1157	15.93
8	B₂	1390	1262	1.90
9	B₂	994	902	34.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.718
H2	0.921	0.000	1.291
H3	-0.921	0.000	1.291
O4	0.000	0.721	-0.431
O5	0.000	-0.721	-0.431

	C1	H2	H3	O4	O5
C1		1.0846	1.0846	1.3561	1.3561
H2	1.0846		1.8418	2.0813	2.0813
H3	1.0846	1.8418		2.0813	2.0813
O4	1.3561	2.0813	2.0813		1.4420
O5	1.3561	2.0813	2.0813	1.4420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.884	C1	O5	O4	57.884
H2	C1	H3	116.214	H2	C1	O4	116.582
H2	C1	O5	116.582	H3	C1	O4	116.582
H3	C1	O5	116.582	O4	C1	O5	64.232

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: HF/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	0.359
2	H	0.049
3	H	0.049
4	O	-0.229
5	O	-0.229

	x	y	z	Total
	0.000	0.000	2.880	2.880
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)