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	hartrees
Energy at 0K	-82.192447
Energy at 298.15K
HF Energy	-82.192447
Nuclear repulsion energy	73.604630

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	992	992	59.53	15.00	0.00	0.00
2	A₁	591	591	5.59	6.24	0.27	0.42
3	E	930	930	198.42	9.69	0.75	0.86
3	E	930	930	199.06	9.61	0.75	0.86
4	E	438	438	0.06	3.38	0.75	0.86
4	E	438	438	0.07	3.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.504
F2	0.000	1.287	-0.131
F3	1.115	-0.644	-0.131
F4	-1.115	-0.644	-0.131

	N1	F2	F3	F4
N1		1.4353	1.4353	1.4353
F2	1.4353		2.2294	2.2294
F3	1.4353	2.2294		2.2294
F4	1.4353	2.2294	2.2294

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	N1	F3	101.903		F2	N1	F4	101.903
F3	N1	F4	101.903

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

using model chemistry: wB97X-D/CEP-121G

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	0.379
2	F	-0.126
3	F	-0.126
4	F	-0.126

	x	y	z	Total
	0.000	0.000	0.389	0.389
CHELPG
AIM
ESP

	x	y	z
x	2.629	0.000	0.000
y	0.000	2.627	0.001
z	0.000	0.001	1.264

<r²>	49.425
(<r²>)^1/2	7.030

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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