CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-495.39	2.90	kJ mol^-1	JANAF
Hfg(0K)	-491.61	2.90	kJ mol^-1	JANAF
Entropy (298.15K)	298.53		J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	15.90		kJ mol^-1	JANAF
Heat Capacity (298.15K)	78.23		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	2275		Shim
2	A₁	1227		Shim
3	A₁	802		Shim
4	A₁	522		Shim
5	E	1214		Shim
6	E	618		Shim
7	E	463		Shim
8	E	196		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.154		2	3			1993Cox/Ell:2937
rCF	1.328		1	4			1993Cox/Ell:2937
rCC	1.492		1	2			1993Cox/Ell:2937
aFCF	109.23		4	1	5		1993Cox/Ell:2937
aCCF	109.74		2	1	4		1993Cox/Ell:2937	from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-0.3406
C2	0.0000	0.0000	1.1518
N3	0.0000	0.0000	2.3054
F4	0.0000	1.2540	-0.7780
F5	1.0860	-0.6270	-0.7780
F6	-1.0860	-0.6270	-0.7780

	C1	C2	N3	F4	F5	F6
C1		1.4924	2.6460	1.3281	1.3281	1.3281
C2	1.4924		1.1536	2.3015	2.3015	2.3015
N3	2.6460	1.1536		3.3287	3.3287	3.3287
F4	1.3281	2.3015	3.3287		2.1720	2.1720
F5	1.3281	2.3015	3.3287	2.1720		2.1720
F6	1.3281	2.3015	3.3287	2.1720	2.1720

	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
C1	C2	N3	180.000	C2	C1	F4	109.230
C2	C1	F5	109.230	C2	C1	F6	109.230
F4	C1	F5	109.711	F4	C1	F6	109.711
F5	C1	F6	109.711

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				1.330	NSRDS-NBS10	DR	C_3v	1	1

squib	reference	DOI
1993Cox/Ell:2937	AP Cox, MC Ellis, AC Legon, A Wallwork "Microwave spectra, hyperfine splittings and average structures of 3,3,3-trifluoropropyne, CF3CCH, and trifluoroacetonitrile, CF3CN" J. Chem. Soc. Faraday Trans. 89(16), 2937-2944 Aug21 1993	10.1039/ft9938902937
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

Bond Type	Count
C#N	1
C-F	3
C-C	1

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Experimental data for CF3CN (Acetonitrile, trifluoro-)

Experimental data for CF₃CN (Acetonitrile, trifluoro-)