CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-442.10	kJ mol^-1	TRC
Hfg(0K)	-432.40	kJ mol^-1	TRC
Entropy (298.15K)	283.11	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	13.83	kJ mol^-1	TRC

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'	3043		webbook
2	A'	2955		webbook
3	A'	1870		webbook
4	A'	1440		webbook
5	A'	1378		webbook
6	A'	1188		webbook
7	A'	1000		webbook
8	A'	826		webbook
9	A'	598		webbook
10	A'	420		webbook
11	A"	3004		webbook
12	A"	1437		webbook
13	A"	1054		webbook
14	A"	567		webbook
15	A"	123		webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.503		1	2			1959Pie/Kri:875
rCF	1.348		1	4			1959Pie/Kri:875
rCO	1.181		1	3			1959Pie/Kri:875
rCH	1.084		2	5			1959Pie/Kri:875
aCCF	110.3		2	1	4		1959Pie/Kri:875
aCCO	128.35		2	1	3		1959Pie/Kri:875
aHCC	110.4		1	2	5		1959Pie/Kri:875
aHCH	110.85		5	2	6		1959Pie/Kri:875

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.1904	0.0000
C2	0.9884	-0.9419	0.0000
O3	0.2158	1.3515	0.0000
F4	-1.2600	-0.2887	0.0000
H5	2.0023	-0.5584	0.0000
H6	0.8401	-1.5729	0.8688
H7	0.8401	-1.5729	-0.8688

	C1	C2	O3	F4	H5	H6	H7
C1		1.5030	1.1810	1.3480	2.1377	2.1377	2.1377
C2	1.5030		2.4200	2.3414	1.0840	1.0840	1.0840
O3	1.1810	2.4200		2.2064	2.6152	3.1140	3.1140
F4	1.3480	2.3414	2.2064		3.2734	2.6104	2.6104
H5	2.1377	1.0840	2.6152	3.2734		1.7705	1.7705
H6	2.1377	1.0840	3.1140	2.6104	1.7705		1.7377
H7	2.1377	1.0840	3.1140	2.6104	1.7705	1.7377

	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	H5	110.400	C1	C2	H6	110.400
C1	C2	H7	110.400	C2	C1	O3	128.350
C2	C1	F4	110.300	O3	C1	F4	121.350
H5	C2	H6	109.506	H5	C2	H7	109.506
H6	C2	H7	106.549

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^'	NULL	True				2.960	NSRDS-NBS10	MW	C_s	2	3

squib	reference	DOI
1959Pie/Kri:875	Pierce, Krisher, Microwave Spectrum, Internal Barrier, Structure, Conformation, and Dipole Moment of Acetyl Fluoride, J. Chem. Phys., Vol. 31, #4, pgs. 875-882	10.1063/1.1730542
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
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for CH3COF (Acetyl fluoride)

Experimental data for CH₃COF (Acetyl fluoride)