CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-132.09	1.13	kJ mol^-1	JANAF
Hfg(0K)	-126.37	1.13	kJ mol^-1	JANAF
Entropy (298.15K)	260.77		J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	11.85		kJ mol^-1	JANAF
Heat Capacity (298.15K)	53.35		J K^-1 mol^-1	webbook

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	1032		Shim	29.6		1977Gol/Jea:901		NF₃ s-stretch
2	A₁	647		Shim	1.5		1977Gol/Jea:901		NF₃ umbrella
3	E	907		Shim	398.0		1977Gol/Jea:901		NF₃ d-stretch
4	E	492		Shim	1.4		1977Gol/Jea:901		NF₃ d-deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNF	1.365		1	2			1998Kuc
aFNF	102.37		2	1	3		1998Kuc
aXNF	115.88		255	1	2		1998Kuc	from symmetry. X is on symmetry axis

Atom	x (Å)	y (Å)	z (Å)
N1	0.0000	0.0000	0.4731
F2	0.0000	1.2279	-0.1226
F3	1.0634	-0.6140	-0.1226
F4	-1.0634	-0.6140	-0.1226

	N1	F2	F3	F4
N1		1.3648	1.3648	1.3648
F2	1.3648		2.1268	2.1268
F3	1.3648	2.1268		2.1268
F4	1.3648	2.1268	2.1268

	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_3v	True				0.235	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1977Gol/Jea:901	WG Golden, AC Jeannotte II, CC Blackburn, J Overend "Intensities of binary overtone and combination bands in the i.r. spectrum of NF3" Spectrochimica Acta 33A, 901, 1977	10.1016/0584-8539(77)80089-5
1996Nov/Che:219	Novick, S.; Chen, W.; Munrow, M.; Grant, K. "Hyperfine Structure in the Microwave Spectrum of NF3." Journal of Molecular Spectroscopy. 179, 219-222 (1996)	10.1006/jmsp.1996.0199
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
JANAF	Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
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
F2	N1	F3	102.370		F2	N1	F4	102.370
F3	N1	F4	102.370

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Experimental data for NF3 (Nitrogen trifluoride)

Experimental data for NF₃ (Nitrogen trifluoride)