CCCBDB listing of experimental data page 2

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Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.090	0.002	1	2			1978Sue/Lov:5117	rs
rCO	1.388	0.004	1	4			1978Sue/Lov:5117	rs
rOO	1.516	0.003	4	5			1978Sue/Lov:5117	rs
aHCH	117.32	0.2	2	1	3		1978Sue/Lov:5117
aOCO	66.19	0.18	4	1	5		1978Sue/Lov:5117
aCOO	56.91	0.18	1	4	5		1978Sue/Lov:5117	by symmetry
aHCO	115.83	0.2	2	1	4		1978Sue/Lov:5117	from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.7278
H2	0.9312	0.0000	1.2949
H3	-0.9312	0.0000	1.2949
O4	0.0000	0.7579	-0.4348
O5	0.0000	-0.7579	-0.4348

	C1	H2	H3	O4	O5
C1		1.0903	1.0903	1.3878	1.3878
H2	1.0903		1.8625	2.1056	2.1056
H3	1.0903	1.8625		2.1056	2.1056
O4	1.3878	2.1056	2.1056		1.5158
O5	1.3878	2.1056	2.1056	1.5158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	O5	56.900	C1	O5	O4	56.900
H2	C1	H3	117.320	H2	C1	O4	115.831
H2	C1	O5	115.831	H3	C1	O4	115.831
H3	C1	O5	115.831	O4	C1	O5	66.200

Bond Type	Count
H-C	2
C-O	2
O-O	1

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True	0.000	0.000	2.479	2.479	1978Sue/Lov:5117	MW +-0.07 μ₀	C_2v	1	2

squib	reference	DOI
1978Sue/Lov:5117	RD Suenram, FJ Lovas "Dioxirane. Its Synthesis, Microwave Spectrum, Structure, and Dipole Moment" J. Am. Chem. Soc.100, 5117, 1978	10.1021/ja00484a034
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH2O2 (Dioxirane)

Experimental data for CH₂O₂ (Dioxirane)