CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	21.00	2.10	kJ mol^-1	2005Rus/Bog:573
Hfg(0K)	28.40	2.10	kJ mol^-1	2005Rus/Bog:573
Entropy (298.15K)	234.28		J K^-1 mol^-1	2005Rus/Bog:573
Integrated Heat Capacity (0 to 298.15K)	10.72		kJ mol^-1	2005Rus/Bog:573
Heat Capacity (298.15K)	42.54		J K^-1 mol^-1	2005Rus/Bog:573

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	2840		VEEL5
2	A₁	1412		VEEL5
3	A₁	1047		VEEL5
4	E	2758		VEEL5
6	E	914		VEEL5
8	E	652		VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.405		1	2			1982Jackels:505
rCH	1.112		1	3			1982Jackels:505
aHCO	111.3		2	1	3		1982Jackels:505
aHCH	107.58		3	1	4		1982Jackels:505	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-0.5899
O2	0.0000	0.0000	0.8151
H3	0.0000	1.0360	-0.9938
H4	0.8972	-0.5180	-0.9938
H5	-0.8972	-0.5180	-0.9938

	C1	O2	H3	H4	H5
C1		1.4050	1.1120	1.1120	1.1120
O2	1.4050		2.0846	2.0846	2.0846
H3	1.1120	2.0846		1.7945	1.7945
H4	1.1120	2.0846	1.7945		1.7945
H5	1.1120	2.0846	1.7945	1.7945

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	H3	111.300	O2	C1	H4	111.300
O2	C1	H5	111.300	H3	C1	H4	107.582
H3	C1	H5	107.582	H4	C1	H5	107.582

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^'	C₁	True							C₁	3	5

squib	reference	DOI
1982Jackels:505	Jackels, Charles, A theoretical potential energy surface study of several states of the methoxy radical, J. of Chem. Phys., Vol. 76, #1, pgs. 505-515	10.1063/1.442752
1989Liu/Dam:2266	Liu, X.; Damo, C.; Lin, T.; Foster, S.; Misra, P.; Yu, L.; Miller, T. "Free Jet-Cooled Laser-Induced Fluorescence Spectrum of Methoxy Radical." Journal of Physical Chemistry. 93, 2266-2275 (1989)	10.1021/j100343a016
2002Rie/Tsc:231	JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282	10.1021/cr990044u
2005Rus/Bog:573	B Ruscic, JE Boggs, A Burcat, AG Csaszar, J Demaison, R Janoschek, JML Martin, ML Morton, MJ Rossi, JF Stanton, PG Szalay, PR Westmoreland, F Zabel, T Berces "IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I" J. Phys. Chem. Ref. Data, Vol. 34, No. 2, 2005, 573	10.1063/1.1724828
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-O	1
H-C	3

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Experimental data for CH3O- (methoxy anion)

Experimental data for CH₃O^- (methoxy anion)