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	hartrees
Energy at 0K	-353.769678
Energy at 298.15K
HF Energy	-353.769678
Nuclear repulsion energy	133.592175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1100	1046	40.44	9.81	0.00	0.00
2	A₁	671	638	3.37	3.38	0.25	0.40
3	E	981	933	214.59	3.98	0.75	0.86
3	E	981	933	214.60	3.98	0.75	0.86
4	E	503	478	0.25	1.71	0.75	0.86
4	E	503	478	0.25	1.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.480
F2	0.000	1.227	-0.125
F3	1.063	-0.614	-0.125
F4	-1.063	-0.614	-0.125

	N1	F2	F3	F4
N1		1.3683	1.3683	1.3683
F2	1.3683		2.1256	2.1256
F3	1.3683	2.1256		2.1256
F4	1.3683	2.1256	2.1256

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	N1	F3	101.928		F2	N1	F4	101.928
F3	N1	F4	101.928

All results from a given calculation for NF₃ (Nitrogen trifluoride)

using model chemistry: HSEh1PBE/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	0.626
2	F	-0.209
3	F	-0.209
4	F	-0.209

	x	y	z	Total
	0.000	0.000	0.067	0.067
CHELPG
AIM
ESP

<r²>	54.904
(<r²>)^1/2	7.410

All results from a given calculation for NF3 (Nitrogen trifluoride)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for NF₃ (Nitrogen trifluoride)