CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	125.52	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)	231.61	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	Σ⁺	3355		webbook
2	Σ⁺	2255		webbook
3	Σ⁺	1055		webbook
4	Π	578		webbook
5	Π	367		webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.198	0.003	1	2			1976Hellwege(II/7)
rCF	1.279	0.005	1	3			1976Hellwege(II/7)
rCH	1.053	0.005	2	4			1976Hellwege(II/7)
aCCF	180		2	1	3		1976Hellwege(II/7)
aHCC	180		1	2	4		1976Hellwege(II/7)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-0.0942
C2	0.0000	0.0000	-1.2922
F3	0.0000	0.0000	1.1848
H4	0.0000	0.0000	-2.3452

	C1	C2	F3	H4
C1		1.1980	1.2790	2.2510
C2	1.1980		2.4770	1.0530
F3	1.2790	2.4770		3.5300
H4	2.2510	1.0530	3.5300

	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	¹Σ	C_∞v	True				0.730	NSRDS-NBS10	MW	C_∞v	1	1

squib	reference	DOI
1963Tyl/She:2661	JK Tyle, J Sheridan "STRUCTURAL STUDIES OF LINEAR MOLECULES BY MICROWAVE SPECTROSCOPY" Trans. Faraday Soc. 59(492) 2661, 1963	10.1039/tf9635902661
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
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
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-F	1
H-C	1

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Experimental data for HCCF (Fluoroacetylene)