CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-623.80	6.00	kJ mol^-1	Gurvich	Hfg from 1996ASH/APP:9781
Hfg(0K)	-620.00	6.00	kJ mol^-1	Gurvich	Hfg from 1996ASH/APP:9781
Entropy (298.15K)	258.97		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.13		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	47.37		J K^-1 mol^-1	Gurvich

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	1928		Shim	381.7	6.2			C=O str
2	A₁	965		Shim	56.4	0.8			CF₂ s-str
3	A₁	584		Shim	5.2	0.3			CF₂ sciss
4	B₁	774		Shim	30.6	0.6			OPLA
5	B₂	1249		Shim	370.8	5.1			CF₂ a-str
6	B₂	626		Shim	7.0	0.3			CF₂ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.312		2	3			1966Herzberg
rCO	1.174		1	2			1966Herzberg
aFCF	108		3	2	4		1966Herzberg
aOCF	126		1	2	3		1966Herzberg	from symmetry

Atom	y (Å)	z (Å)
O1	0.0000	1.3143
C2	0.0000	0.1403
F3	1.0614	-0.6309
F4	-1.0614	-0.6309

	O1	C2	F3	F4
O1		1.1740	2.2159	2.2159
C2	1.1740		1.3120	1.3120
F3	2.2159	1.3120		2.1229
F4	2.2159	1.3120	2.1229

	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				0.950	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	F3	126.000		O1	C2	F4	126.000
F3	C2	F4	108.000

Bond Type	Count
C-F	2
C=O	1

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Experimental data for CF2O+ (Carbonic difluoride cation)

Experimental data for CF₂O⁺ (Carbonic difluoride cation)