CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-242.80	kJ mol^-1	TRC
Hfg(0K)	-233.80	kJ mol^-1	TRC
Entropy (298.15K)	295.21	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1
Heat Capacity (298.15K)	67.86	J K^-1 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'	3027		1994Dur/Dav:189
2	A'	2948		1994Dur/Dav:189
3	A'	1818		1994Dur/Dav:189
4	A'	1415		1994Dur/Dav:189
5	A'	1368		1994Dur/Dav:189
6	A'	1108		1994Dur/Dav:189
7	A'	956		1994Dur/Dav:189
8	A'	604		1994Dur/Dav:189
9	A'	445		1994Dur/Dav:189
10	A'	348		1994Dur/Dav:189
11	A"	2990		1994Dur/Dav:189
12	A"	1431		1994Dur/Dav:189
13	A"	1032		1994Dur/Dav:189
14	A"	518		1994Dur/Dav:189
15	A"	166		1994Dur/Dav:189

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.187		1	3			1998Kuc	rg
rCCl	1.798		1	4			1998Kuc	rg
rCC	1.506		1	2			1998Kuc	rg
rCH	1.105		2	5			1998Kuc	rg
aOCCl	121.2		3	1	4		1998Kuc
aCCCl	111.6		2	1	4		1998Kuc
aHCH	108.6		5	2	6		1998Kuc

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.5272	0.0000
C2	1.4961	0.6994	0.0000
O3	-0.8349	1.3710	0.0000
Cl4	-0.4665	-1.2092	0.0000
H5	1.7591	1.7726	0.0000
H6	1.9367	0.2285	0.8973
H7	1.9367	0.2285	-0.8973

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5060	1.1870	1.7980	2.1553	2.1553	2.1553
C2	1.5060		2.4259	2.7376	1.1050	1.1050	1.1050
O3	1.1870	2.4259		2.6063	2.6249	3.1293	3.1293
Cl4	1.7980	2.7376	2.6063		3.7208	2.9407	2.9407
H5	2.1553	1.1050	2.6249	3.7208		1.7947	1.7947
H6	2.1553	1.1050	3.1293	2.9407	1.7947		1.7947
H7	2.1553	1.1050	3.1293	2.9407	1.7947	1.7947

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.330	C1	C2	H6	110.330
C1	C2	H7	110.330	C2	C1	O3	128.136
C2	C1	Cl4	111.600	O3	C1	Cl4	120.264
H5	C2	H6	108.599	H5	C2	H7	108.599
H6	C2	H7	108.599

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				2.720	NSRDS-NBS10	DT	C_s	2	3

squib	reference	DOI
1994Dur/Dav:189	JR Durig, JF Davis, GA Guirgis "Raman and Far Infrared Spectra, Structural Parameters, and Ab Initio Calculations on Acetyl Chloride" Journal of Raman Spectroscopy Vol 25, 189-198 (1994)	10.1002/jrs.1250250208
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
H-C	3
C-C	1
C=O	1
C-Cl	1

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Experimental data for CH3COCl (Acetyl Chloride)

Experimental data for CH₃COCl (Acetyl Chloride)