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

vibrational zero-point energy: 1342.5 cm^-1
Calculated vibrational frequencies for NCl₃ (nitrogen trichloride).

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

A	B	C	reference	comment

Calculated rotational constants for NCl₃ (nitrogen trichloride).

Product of moments of inertia
	amu3Å6		0	gm3 cm6

Geometric Data

Point Group C_3v

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

Cartesians

Atom	x (Å)	y (Å)	z (Å)

Atom - Atom Distances
Distances in Å
Calculated geometries for NCl₃ (nitrogen trichloride).

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

Bond Type	Count
N_Cl	3

Connectivity

Atom 1	Atom 2
N1	Cl2
N1	Cl3
N1	Cl4

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	1

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
10.100	0.100					webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for NCl₃ (nitrogen trichloride).
Electric quadrupole moment
Calculated electric quadrupole moments for NCl₃ (nitrogen trichloride).

References
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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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

Got a better number? Please email us at cccbdb@nist.gov