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	hartrees
Energy at 0K	-1188.326855
Energy at 298.15K	-1188.330591
HF Energy	-1188.326855
Nuclear repulsion energy	405.368854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	692	662	0.00
2	A₁'	591	566	0.00
3	A₂'	797	763	0.00
4	A₂"	406	388	15.20
5	E'	1175	1124	438.09
5	E'	1175	1124	438.12
6	E'	716	685	41.05
6	E'	716	685	41.05
7	E'	370	354	30.63
7	E'	370	354	30.64
8	E"	51	49	0.00
8	E"	51	49	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.547
N2	1.339	-0.773
N3	-1.339	-0.773
P4	1.478	0.853
P5	0.000	-1.706
P6	-1.478	0.853

	N1	N2	N3	P4	P5	P6
N1		2.6789	2.6789	1.6324	3.2530	1.6324
N2	2.6789		2.6789	1.6324	1.6324	3.2530
N3	2.6789	2.6789		3.2530	1.6324	1.6324
P4	1.6324	1.6324	3.2530		2.9555	2.9555
P5	3.2530	1.6324	1.6324	2.9555		2.9555
P6	1.6324	3.2530	1.6324	2.9555	2.9555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	P4	N2	110.278	N1	P6	N3	110.278
N2	P5	N3	110.278	P4	N1	P6	129.722
P4	N2	P5	129.722	P5	N3	P6	129.722

All results from a given calculation for N₃P₃ (1,3,5,2,4,6-Triazatriphosphorine)

using model chemistry: B1B95/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	-0.671
2	N	-0.671
3	N	-0.671
4	P	0.671
5	P	0.671
6	P	0.671

<r²>	216.312
(<r²>)^1/2	14.708

All results from a given calculation for N3P3 (1,3,5,2,4,6-Triazatriphosphorine)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for N₃P₃ (1,3,5,2,4,6-Triazatriphosphorine)