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	hartrees
Energy at 0K	-1434.653523
Energy at 298.15K	-1434.654729
HF Energy	-1434.653523
Nuclear repulsion energy	267.220408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	564	537	0.36
2	A₁	370	353	0.09
3	E	665	633	103.78
3	E	665	633	103.81
4	E	268	255	1.06
4	E	268	255	1.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.550
Cl2	0.000	1.653	-0.075
Cl3	1.431	-0.826	-0.075
Cl4	-1.431	-0.826	-0.075

	N1	Cl2	Cl3	Cl4
N1		1.7668	1.7668	1.7668
Cl2	1.7668		2.8622	2.8622
Cl3	1.7668	2.8622		2.8622
Cl4	1.7668	2.8622	2.8622

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	108.193		Cl2	N1	Cl4	108.193
Cl3	N1	Cl4	108.193

All results from a given calculation for NCl₃ (nitrogen trichloride)

using model chemistry: PBE1PBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.500
2	Cl	0.167
3	Cl	0.167
4	Cl	0.167

	x	y	z	Total
	0.000	0.000	-0.631	0.631
CHELPG
AIM
ESP

<r²>	167.896
(<r²>)^1/2	12.957

All results from a given calculation for NCl3 (nitrogen trichloride)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for NCl₃ (nitrogen trichloride)