CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-1018.00	4.60	kJ mol^-1	webbook
Hfg(0K)		4.60	kJ mol^-1	webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.325	0.003	1	5			1987Kuchitsu(II/15)
rCC	1.546	0.005	1	2			1987Kuchitsu(II/15)	ra
rCO	1.192	0.003	2	4			1987Kuchitsu(II/15)	ra
rCO	1.353	0.014	2	3			1987Kuchitsu(II/15)
rOH	0.960		3	8			1987Kuchitsu(II/15)	assumed
aCCO	126.8	0.8	1	2	4		1987Kuchitsu(II/15)
aCCO	111.1	0.9	1	2	3		1987Kuchitsu(II/15)
aHOC	107		1	2	3		1987Kuchitsu(II/15)	assumed
aCCF	109.5	0.3	2	1	5		1987Kuchitsu(II/15)
aFCF	109.4	0.3	5	1	6		1987Kuchitsu(II/15)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0912	0.6158	0.0000
C2	-0.2945	-0.8813	0.0000
O3	0.8063	-1.6679	0.0000
O4	-1.3969	-1.3346	0.0000
F5	-1.0079	1.3557	0.0000
F6	0.8063	0.8883	1.0817
F7	0.8063	0.8883	-1.0817
H8	0.5010	-2.5780	0.0000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5460	2.3931	2.4533	1.3250	1.3250	1.3250	3.2200
C2	1.5460		1.3530	1.1920	2.3480	2.3480	2.3480	1.8740
O3	2.3931	1.3530		2.2283	3.5262	2.7756	2.7756	0.9600
O4	2.4533	1.1920	2.2283		2.7183	3.3115	3.3115	2.2690
F5	1.3250	2.3480	3.5262	2.7183		2.1633	2.1633	4.2132
F6	1.3250	2.3480	2.7756	3.3115	2.1633		2.1633	3.6440
F7	1.3250	2.3480	2.7756	3.3115	2.1633	2.1633		3.6440
H8	3.2200	1.8740	0.9600	2.2690	4.2132	3.6440	3.6440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.100	C1	C2	O4	126.800
C2	C1	F5	109.500	C2	C1	F6	109.500
C2	C1	F7	109.500	C2	O3	H8	107.000
O3	C2	O4	122.100	F5	C1	F6	109.442
F5	C1	F7	109.442	F6	C1	F7	109.442

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

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	¹A^'	C_s	True				2.280	NSRDS-NBS10	DR	C_s	2	3

squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	1
C-O	1
C=O	1
C-F	3
H-O	1

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Experimental data for CF3COOH (trifluoroacetic acid)

Experimental data for CF₃COOH (trifluoroacetic acid)