CCCBDB listing of experimental data page 2

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Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.086	0.018	3	5			1976Hellwege(II/7)	out of plane H
rCH	1.111	0.018	3	4			1976Hellwege(II/7)	in plane CH
rOCl	1.674	0.019	1	2			1976Hellwege(II/7)
rCO	1.389	0.028	1	3			1976Hellwege(II/7)
aHCH	110.5	1.8	4	3	5		1976Hellwege(II/7)	in plane to out of plane
aHCH	108.3	1.7	5	3	6		1976Hellwege(II/7)	out of plane to out of plane
aCOCl	112.8	2.1	2	1	3		1976Hellwege(II/7)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.5592	0.5972	0.0000
Cl2	0.9600	-0.1063	0.0000
C3	-1.5856	-0.3385	0.0000
H4	-2.5193	0.2154	0.0000
H5	-1.5169	-0.9859	-0.9010
H6	-1.5169	-0.9859	0.9010

	O1	Cl2	C3	H4	H5	H6
O1		1.6741	1.3889	1.9969	2.0580	2.0580
Cl2	1.6741		2.5562	3.4941	2.7785	2.7785
C3	1.3889	2.5562		1.0856	1.1116	1.1116
H4	1.9969	3.4941	1.0856		1.8055	1.8055
H5	2.0580	2.7785	1.1116	1.8055		1.8020
H6	2.0580	2.7785	1.1116	1.8055	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	106.969	O1	C3	H5	110.283
O1	C3	H6	110.283	Cl2	O1	C3	112.800
H4	C3	H5	110.508	H4	C3	H6	110.508
H5	C3	H6	108.298

Bond Type	Count
C-O	1
H-C	3
O-Cl	1

	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^'	C_s	True		1.146	1.373	1.788	1976Suz/Gua:1242	μ_a=1.373± 0.004D μ_b=1.146+_0.007D mutot=1.788± 0.008D	C_s	2	3

squib	reference	DOI
1964Rig/But:2109	JS Rigden, SS Butcher "Microwave Spectrum of Methyl Hypochlorite" J. Chem. Phys. 40(8), 2109, 1964	10.1063/1.1725479
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1976Suz/Gua:1242	M.Suzuki, A Guanieri "Microwave Zeeman Spectrum, Electric Dipole Moment and Nuclear Quarupole Tensor of Mehtly Hypochlorite and d3-Methyl Hypochlorite" Z. Naturforsch. 31 a 1242-1258 [1976]	10.1515/zna-1976-1016
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3OCl (methyl hypochlorite)

Experimental data for CH₃OCl (methyl hypochlorite)