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	hartrees
Energy at 0K	-1797.318708
Energy at 298.15K	-1797.320541
Nuclear repulsion energy	458.488422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1291	1237	142.70
2	A₁	472	453	17.44
3	A₁	257	246	2.18
4	E	579	555	247.10
4	E	579	555	247.10
5	E	317	304	9.93
5	E	317	304	9.94
6	E	182	174	0.01
6	E	182	174	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.436
O2	0.000	0.000	1.917
Cl3	0.000	1.839	-0.429
Cl4	1.593	-0.920	-0.429
Cl5	-1.593	-0.920	-0.429

	P1	O2	Cl3	Cl4	Cl5
P1		1.4805	2.0327	2.0327	2.0327
O2	1.4805		2.9809	2.9809	2.9809
Cl3	2.0327	2.9809		3.1858	3.1858
Cl4	2.0327	2.9809	3.1858		3.1858
Cl5	2.0327	2.9809	3.1858	3.1858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	115.197	O2	P1	Cl4	115.197
O2	P1	Cl5	115.197	Cl3	P1	Cl4	103.187
Cl3	P1	Cl5	103.187	Cl4	P1	Cl5	103.187

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.647
2	O	-0.357
3	Cl	-0.097
4	Cl	-0.097
5	Cl	-0.097

	x	y	z	Total
	0.000	0.000	-2.053	2.053
CHELPG
AIM
ESP

<r²>	248.798
(<r²>)^1/2	15.773

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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