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	hartrees
Energy at 0K	-1435.301308
Energy at 298.15K	-1435.302481
HF Energy	-1435.301308
Nuclear repulsion energy	266.630043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	548	523	0.20
2	A₁	365	348	0.23
3	E	647	618	111.04
3	E	647	618	111.06
4	E	266	254	1.55
4	E	266	254	1.55

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.543
Cl2	0.000	1.657	-0.074
Cl3	1.435	-0.829	-0.074
Cl4	-1.435	-0.829	-0.074

	N1	Cl2	Cl3	Cl4
N1		1.7687	1.7687	1.7687
Cl2	1.7687		2.8708	2.8708
Cl3	1.7687	2.8708		2.8708
Cl4	1.7687	2.8708	2.8708

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	108.499		Cl2	N1	Cl4	108.499
Cl3	N1	Cl4	108.499

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

using model chemistry: mPW1PW91/6-311G*

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	-0.423
2	Cl	0.141
3	Cl	0.141
4	Cl	0.141

	x	y	z	Total
	0.000	0.000	-0.727	0.727
CHELPG
AIM
ESP

<r²>	169.174
(<r²>)^1/2	13.007

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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