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	hartrees
Energy at 0K	-1435.291248
Energy at 298.15K	-1435.292047
HF Energy	-1435.291248
Nuclear repulsion energy	259.474307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	536	536	0.10
2	A₁	313	313	0.45
3	E	496	496	136.04
3	E	496	496	136.05
4	E	223	223	6.02
4	E	223	223	6.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.586
Cl2	0.000	1.699	-0.080
Cl3	1.471	-0.849	-0.080
Cl4	-1.471	-0.849	-0.080

	N1	Cl2	Cl3	Cl4
N1		1.8246	1.8246	1.8246
Cl2	1.8246		2.9422	2.9422
Cl3	1.8246	2.9422		2.9422
Cl4	1.8246	2.9422	2.9422

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	107.468		Cl2	N1	Cl4	107.468
Cl3	N1	Cl4	107.468

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

using model chemistry: BLYP/Def2TZVPP

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	-0.008
2	Cl	0.003
3	Cl	0.003
4	Cl	0.003

	x	y	z	Total
	0.000	0.000	-0.370	0.370
CHELPG
AIM
ESP

<r²>	176.268
(<r²>)^1/2	13.277

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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