Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference	Comment

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment
1	Σ	828	NISTDiatomic				Y10

Detailed diatomic data

ωe	ωexe	ωeye	Be	αe	ZPE	reference
827.9576	5.30015	-0.0048	0.6497674	6.41432E-03	412.8857	2007Iri:389

vibrational zero-point energy: 414.0 cm^-1
Calculated vibrational frequencies for NCl^- (nitrogen monochloride anion).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment
	0.64984		NISTdiatomic

Calculated rotational constants for NCl^- (nitrogen monochloride anion).

Product of moments of inertia
25.94118	amu Å2		4.307701E-39	gm cm2

Geometric Data

Point Group C_∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
			Atom 1	Atom 2	Atom 3	Atom 4
rNCl	1.611	0.000	1	2			NISTdiatomic

Cartesians

Atom	x (Å)	y (Å)	z (Å)
N1	0.0000	0.0000	0.0000
Cl2	0.0000	0.0000	1.6107

Atom - Atom Distances
Distances in Å

	N1	Cl2
N1		1.6107
Cl2	1.6107

Calculated geometries for NCl^- (nitrogen monochloride anion).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
N=Cl	1

Connectivity

Atom 1	Atom 2
N1	Cl2

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	3		3Σ
14984.6	1		1Σ

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
10.840	0.020					1988But/Dyk:299

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for NCl^- (nitrogen monochloride anion).
Electric quadrupole moment
Calculated electric quadrupole moments for NCl^- (nitrogen monochloride anion).

References
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squib	reference	DOI
1988But/Dyk:299	V Butcher, JM Dyke, AE Lewis, A Morris, A Ridha "A Study of the Ground Electronic State of the Isoelectronic Ions PF+ and NCl+ by Vacuum Ultraviolet Photoelecctron Spectroscopy" J. Chem. Soc. Faraday Trans. 2, 1988, 84(3), 299-310	10.1039/f29888400299
2007Iri:389	KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007	10.1063/1.2436891
NISTdiatomic	NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)

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