CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-1151.70		kJ mol^-1	webbook
Hfg(0K)			kJ 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	A'	1796		1979Chr/Hof:1320-1329					C=C str
2	A'	1398							CF₂ a-str
3	A'	1334							CF stretch
4	A'	1212							CF₃ s-stretch
5	A'	1117							CF₃ s-stretch
6	A'	1036							CF₂ s-str
7	A'	766							CC stretch
8	A'	654							CF₃ s-bend
9	A'	604							CF₃ s-bend
10	A'	512							CF₂ sciss
11	A'	377							CF₂ rock
12	A'	365							CF₂ rock
13	A'	289							CCF bend
14	A'	171							CCC bend
15	A"	1178							CF₃ a-str
16	A"	648							CF₂ wag
17	A"	559							CF₃ a-bend
18	A"	461							CF₃ d-deform
19	A"	255							CF₂ twist
20	A"	126							CF bend
21	A"	60							torsion

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.329	0.003	1	2			1979Low/Geo:189-196	held equal to rC-F
rCC	1.513	0.003	2	3			1979Low/Geo:189-196
rCF	1.329	0.003	1	4			1979Low/Geo:189-196	held equal to rC=C
aCCC	127.8	0.7	1	2	3		1979Low/Geo:189-196
aCCF	123.9	1.4	2	1	4		1979Low/Geo:189-196
aCCF	120	5	1	2	3		1979Low/Geo:189-196
aCCF	110.3	1.5	2	3	7		1979Low/Geo:189-196

Atom	x (Å)	y (Å)	z (Å)
C1	-1.4143	-0.1435	0.0000
C2	-0.2427	0.4818	0.0000
C3	1.1375	-0.1341	0.0000
F4	-2.5855	0.4788	0.0000
F5	-1.5493	-1.4629	0.0000
F6	-0.1983	1.8145	0.0000
F7	1.0467	-1.4563	0.0000
F8	1.8074	0.2484	1.0777
F9	1.8074	0.2484	-1.0777

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3280	2.5518	1.3263	1.3263	2.3048	2.7892	3.4197	3.4197
C2	1.3280		1.5113	2.3429	2.3428	1.3334	2.3278	2.3278	2.3278
C3	2.5518	1.5113		3.7731	2.9974	2.3624	1.3253	1.3253	1.3253
F4	1.3263	2.3429	3.7731		2.2009	2.7355	4.1155	4.5290	4.5290
F5	1.3263	2.3428	2.9974	2.2009		3.5449	2.5959	3.9188	3.9188
F6	2.3048	1.3334	2.3624	2.7355	3.5449		3.4997	2.7635	2.7635
F7	2.7892	2.3278	1.3253	4.1155	2.5959	3.4997		2.1555	2.1555
F8	3.4197	2.3278	1.3253	4.5290	3.9188	2.7635	2.1555		2.1555
F9	3.4197	2.3278	1.3253	4.5290	3.9188	2.7635	2.1555	2.1555

	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	C3	127.863	C1	C2	F6	119.995
C2	C1	F4	123.929	C2	C1	F5	123.928
C2	C3	F7	110.119	C2	C3	F8	110.119
C2	C3	F9	110.119	C3	C2	F6	112.141
F4	C1	F5	112.143	F7	C3	F8	108.816
F7	C3	F9	108.816	F8	C3	F8	180.000

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							C_s	2	3

squib	reference	DOI
1979Chr/Hof:1320-1329	D Christen, V Hoffman, P Klaeboe "The Vibrational Spectra and Normal Coordinate Analysis of 3,3,3-Trifluoropropene and Hexafluoropropene" Z. Naturforsch. 34a, 1320-1329 (1979)	10.1515/zna-1979-1111
1979Low/Geo:189-196	AH Lowrey, C George, P D'Antonio, J Karle "An Electron Diffraction Investigation of the Structure of Hexafluoropropene Combined with Infrared and Microwave Spectrscopy" J. Mol. Struct. 53 (1979) 189-196	10.1016/0022-2860(79)80341-5
2015Tha/Wu:144302	AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015)	10.1063/1.4932594
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C=C	1
C-C	1
C-F	6

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Experimental data for C3F6 (hexafluoropropene)

Experimental data for C₃F₆ (hexafluoropropene)