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Experimental data for H2COO (Dioxymethyl radical)

22 02 02 11 45
Other names
Criegee intermediate; Carbonyl oxide; Formaldehyde oxide; methylene peroxy;
INChI INChIKey SMILES IUPAC name
InChI=1S/CH2O2/c1-3-2/h1H2 C=[O+][O-]
State Conformation
2A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
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      

Calculated vibrational frequencies for H2COO (Dioxymethyl radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
2.59355 0.41580 0.35762 2013Nak/End:101103

Calculated rotational constants for H2COO (Dioxymethyl radical).
Product of moments of inertia moments of inertia
12421.89amu3Å6   5.68794759439805E-116gm3 cm6
Geometric Data
picture of Dioxymethyl radical

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
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

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

Atom - Atom Distances bond lengths
Distances in Å
  O1 C2 H3 H4 O5
O1   1.27202.02971.99131.3450
C2 1.2720   1.09401.08802.2438
H3 2.02971.0940   1.95432.4269
H4 1.99131.08801.9543   3.2100
O5 1.34502.24382.42693.2100  

Calculated geometries for H2COO (Dioxymethyl radical).

Experimental Bond Angles (degrees) from cartesians bond angles

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

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
C=O 1
O-O 1

Connectivity
Atom 1 Atom 2
O1 C2
O1 H3
O1 H4
C2 O5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   2A'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 2A' Cs True           Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for H2COO (Dioxymethyl radical).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 2A' Cs True       Cs 2 3

Calculated electric quadrupole moments for H2COO (Dioxymethyl radical).

References
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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

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