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	hartrees
Energy at 0K	-1797.362020
Energy at 298.15K	-1797.363690
HF Energy	-1797.362020
Nuclear repulsion energy	453.411947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1252	1234	145.10
2	A₁	430	424	20.21
3	A₁	247	244	1.60
4	E	531	524	246.77
4	E	531	524	246.75
5	E	304	300	5.36
5	E	304	300	5.36
6	E	175	173	0.02
6	E	175	173	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.437
O2	0.000	0.000	1.921
Cl3	0.000	1.866	-0.430
Cl4	1.616	-0.933	-0.430
Cl5	-1.616	-0.933	-0.430

	P1	O2	Cl3	Cl4	Cl5
P1		1.4837	2.0577	2.0577	2.0577
O2	1.4837		3.0014	3.0014	3.0014
Cl3	2.0577	3.0014		3.2322	3.2322
Cl4	2.0577	3.0014	3.2322		3.2322
Cl5	2.0577	3.0014	3.2322	3.2322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.921	O2	P1	Cl4	114.921
O2	P1	Cl5	114.921	Cl3	P1	Cl4	103.514
Cl3	P1	Cl5	103.514	Cl4	P1	Cl5	103.514

All results from a given calculation for Cl₃PO (Phosphoryl chloride)

using model chemistry: B97D3/TZVP

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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Number	Element	Mulliken
1	P	0.593
2	O	-0.336
3	Cl	-0.086
4	Cl	-0.086
5	Cl	-0.086

	x	y	z	Total
	0.000	0.000	-2.061	2.061
CHELPG
AIM
ESP

<r²>	254.328
(<r²>)^1/2	15.948

All results from a given calculation for Cl3PO (Phosphoryl chloride)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for Cl₃PO (Phosphoryl chloride)