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	hartrees
Energy at 0K	-1435.350136
Energy at 298.15K	-1435.351230
HF Energy	-1435.350136
Nuclear repulsion energy	265.220231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	548	530	0.02
2	A₁	349	337	0.25
3	E	613	592	94.41
3	E	613	592	94.41
4	E	252	244	1.49
4	E	252	244	1.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.564
Cl2	0.000	1.663	-0.077
Cl3	1.440	-0.832	-0.077
Cl4	-1.440	-0.832	-0.077

	N1	Cl2	Cl3	Cl4
N1		1.7828	1.7828	1.7828
Cl2	1.7828		2.8809	2.8809
Cl3	1.7828	2.8809		2.8809
Cl4	1.7828	2.8809	2.8809

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	107.794		Cl2	N1	Cl4	107.794
Cl3	N1	Cl4	107.794

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.145
2	Cl	0.048
3	Cl	0.048
4	Cl	0.048

	x	y	z	Total
	0.000	0.000	-0.462	0.462
CHELPG
AIM
ESP

<r²>	169.906
(<r²>)^1/2	13.035

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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