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	hartrees
Energy at 0K	-38.637439
Energy at 298.15K	-38.640313
Nuclear repulsion energy	41.144395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2969	52.54
2	A₁	1548	1482	9.02
3	A₁	1349	1291	39.16
4	A₁	868	830	1.65
5	A₂	1006	963	0.00
6	B₁	3201	3064	51.76
7	B₁	1173	1122	7.29
8	B₂	1236	1183	4.17
9	B₂	948	907	22.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.739
H2	0.937	0.000	1.317
H3	-0.937	0.000	1.317
O4	0.000	0.742	-0.442
O5	0.000	-0.742	-0.442

	C1	H2	H3	O4	O5
C1		1.1008	1.1008	1.3945	1.3945
H2	1.1008		1.8735	2.1263	2.1263
H3	1.1008	1.8735		2.1263	2.1263
O4	1.3945	2.1263	2.1263		1.4849
O5	1.3945	2.1263	2.1263	1.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	57.832	C1	O5	O4	57.832
H2	C1	H3	116.642	H2	C1	O4	116.394
H2	C1	O5	116.394	H3	C1	O4	116.394
H3	C1	O5	116.394	O4	C1	O5	64.337

All results from a given calculation for CH₂O₂ (Dioxirane)

using model chemistry: B1B95/CEP-31G*

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	-0.188
2	H	0.196
3	H	0.196
4	O	-0.102
5	O	-0.102

	x	y	z	Total
	0.000	0.000	2.716	2.716
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2O2 (Dioxirane)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for CH₂O₂ (Dioxirane)