CCCBDB listing of experimental data page 2

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Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
3	A'	1435		2015Su/Hua:174
4	A'	1286		2015Su/Hua:174
5	A'	1241		2015Su/Hua:174
6	A'	908		2015Su/Hua:174
8	A"	848		2015Su/Hua:174

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOO	1.345	0.003	1	5			2013Nak/End:101103
rCO	1.272	0.003	1	2			2013Nak/End:101103
rCH	1.094	0.001	2	3			2013Nak/End:101103	cis
rCH	1.088	0.004	2	4			2013Nak/End:101103	trans
aCOO	118.02	0.03	2	1	5		2013Nak/End:101103
aOCH	117.96	0.56	1	2	3		2013Nak/End:101103	to cis H
aOCH	114.862		1	2	4		2013Nak/End:101103	trans H fixed

Atom	x (Å)	y (Å)
O1	0.0000	0.4694
C2	1.0701	-0.2183
H3	0.9791	-1.3085
H4	1.9886	0.3648
O5	-1.1735	-0.1878

	O1	C2	H3	H4	O5
O1		1.2720	2.0297	1.9913	1.3450
C2	1.2720		1.0940	1.0880	2.2438
H3	2.0297	1.0940		1.9543	2.4269
H4	1.9913	1.0880	1.9543		3.2100
O5	1.3450	2.2438	2.4269	3.2100

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	H3	117.960		O1	C2	H4	114.862
C2	O1	O5	118.020		H3	C2	H4	127.178

	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	²A^'	C_s	True							C_s	2	3

squib	reference	DOI
2013Nak/End:101103	M Nakajima, Y Endo "Communication: Determination of the molecular structure of the simplest Criegee intermediate CH2OO" J. Chem. Phys. 139(10) 101103, 2013	10.1063/1.4821165
2015Su/Hua:174	Y-T Su, Y-H Huang, HA Witek, Y-P Lee "Infrared Absorption Spectrum of the Simplest Criegee Intermediate CH2OO"	10.1126/science.1234369

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

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Experimental data for H2COO+ (dioxymethyl cation)

Experimental data for H₂COO⁺ (dioxymethyl cation)