CCCBDB listing of experimental data page 2

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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	A₁	538		1968Car/Bra:3751
2	A₁	349
3	E	642
4	E	257

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNCl	1.754	0.002	1	2			1974Caz/Fav:82-89
aClNCl	107.78	0.33	2	1	3		1974Caz/Fav:82-89	rs

Atom	x (Å)	y (Å)	z (Å)
N1	0.0000	0.0000	0.5555
Cl2	0.0000	1.6363	-0.0762
Cl3	1.4171	-0.8181	-0.0762
Cl4	-1.4171	-0.8181	-0.0762

	N1	Cl2	Cl3	Cl4
N1		1.7540	1.7540	1.7540
Cl2	1.7540		2.8341	2.8341
Cl3	1.7540	2.8341		2.8341
Cl4	1.7540	2.8341	2.8341

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	107.783		Cl2	N1	Cl4	107.783
Cl3	N1	Cl4	107.783

	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	¹A₁	C_3v	True			0.390	0.390	1974Caz/Fav:82-89	± 0.01	C_3v	1	1

squib	reference	DOI
1968Car/Bra:3751	JC Carter, RF Bratton, JF Jackovitz "Structure and Vibrational Spectrum of Nitrogen Trichloride" J. Chem. Phys. 49(9) 3751, 1968	10.1063/1.1670675
1974Caz/Fav:82-89	G CAZZOLI, PG FAVERO, A DAL BORGO "Molecular Structure, Nuclear Quadrupole Coupling Constant and Dipole Moment of Nitrogen Trichloride from Microwave Spectroscopy" J. OF MOL. SPECT. 50, 82-89 (1974)	10.1016/0022-2852(74)90219-7
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for NCl3 (nitrogen trichloride)

Experimental data for NCl₃ (nitrogen trichloride)