CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)		1.00	kJ mol^-1	2005Tar/Mil:2881
Hfg(0K)	319.11	1.00	kJ mol^-1	2005Tar/Mil:2881

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'	2795		webbook					CH stretch
2	A'	1196							HCCl bend
3	A'	812							CCl stretch

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.119	0.036	1	3			1983Kak/Sai:194	rz
rCCl	1.696	0.003	1	2			1983Kak/Sai:194	rz
aHCCl	101.4	1.2	2	1	3		1983Kak/Sai:194

Atom	x (Å)	y (Å)
C1	0.0457	1.1922
Cl2	0.0457	-0.5039
H3	-1.0510	1.4133

	C1	Cl2	H3
C1		1.6961	1.1188
Cl2	1.6961		2.2088
H3	1.1188	2.2088

	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

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	0.501				2012Ste/Wan:114309	μ_a=0.501	C_s	2	3
2	1	³A^"	C_s	True							C_s	2	3
2	2	³Σ	C_∞v	False							C_∞v	1	1

squib	reference	DOI
1983Kak/Sai:194	M KAKIMOTO, S SAITO, E HIROTA "Doppler-Limited Dye Laser Excitation Spectroscopy of HCCI" J. MOL. SPECT. 97, 194-203 (1983)	10.1016/0022-2852(83)90345-4
2005Tar/Mil:2881	G Tarczay, TA Miller, G Czako, AG Csaszar "Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes" Phys. Chem. Chem. Phys. 2005, 7, 4881 and corrections	10.1039/b506790a
2012Ste/Wan:114309	TC Steimle, F Wang, X Zhuang, Z Wang "Optical Stark spectroscopy of the 2(60) A 1A" - X 1A' band of chloromethylene, HCCl" J. Chem. Phys. 136, 114309 (2012)	10.1063/1.3694245
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	1
C-Cl	1

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Experimental data for HCCl (Chloromethylene)