CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-335.80	6.30	kJ mol^-1	webbook
Hfg(0K)		6.30	kJ mol^-1	webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.182	0.002	1	3			1998Kuc
rCC	1.534	0.005	1	2			1998Kuc
rCCl	1.744	0.002	1	5			1998Kuc
aCCO	124.2	0.3	2	1	3		1998Kuc
aCCCl	111.7	0.2	1	2	6		1998Kuc

Atom	x (Å)	y (Å)
C1	-0.1691	0.7481
C2	0.1691	-0.7481
O3	-1.2692	1.1806
O4	1.2692	-1.1806
Cl5	1.2692	1.7344
Cl6	-1.2692	-1.7344

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5340	1.1820	2.4060	1.7440	2.7153
C2	1.5340		2.4060	1.1820	2.7153	1.7440
O3	1.1820	2.4060		3.4667	2.5981	2.9150
O4	2.4060	1.1820	3.4667		2.9150	2.5981
Cl5	1.7440	2.7153	2.5981	2.9150		4.2984
Cl6	2.7153	1.7440	2.9150	2.5981	4.2984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.200	C1	C2	Cl6	111.700
C2	C1	O3	124.200	C2	C1	Cl5	111.700
O3	C1	Cl5	124.100	O4	C2	Cl6	124.100

	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	¹A_G	C_2h	True							C_2h	0	3

squib	reference	DOI
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	1
C=O	2
C-Cl	2

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Experimental data for ClCOClCO (Oxalyl chloride)