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	hartrees
Energy at 0K	-1797.161522
Energy at 298.15K	-1797.163137
Nuclear repulsion energy	450.749953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1238	1229	110.35
2	A₁	422	419	19.82
3	A₁	246	245	1.96
4	E	530	526	230.37
4	E	530	526	230.33
5	E	301	298	4.21
5	E	301	298	4.21
6	E	170	169	0.01
6	E	170	169	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.440
O2	0.000	0.000	1.930
Cl3	0.000	1.878	-0.432
Cl4	1.626	-0.939	-0.432
Cl5	-1.626	-0.939	-0.432

	P1	O2	Cl3	Cl4	Cl5
P1		1.4903	2.0704	2.0704	2.0704
O2	1.4903		3.0179	3.0179	3.0179
Cl3	2.0704	3.0179		3.2522	3.2522
Cl4	2.0704	3.0179	3.2522		3.2522
Cl5	2.0704	3.0179	3.2522	3.2522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.922	O2	P1	Cl4	114.922
O2	P1	Cl5	114.922	Cl3	P1	Cl4	103.513
Cl3	P1	Cl5	103.513	Cl4	P1	Cl5	103.513

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

using model chemistry: BLYP/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
	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	0.610
2	O	-0.368
3	Cl	-0.081
4	Cl	-0.081
5	Cl	-0.081

	x	y	z	Total
	0.000	0.000	-1.760	1.760
CHELPG
AIM
ESP

<r²>	257.165
(<r²>)^1/2	16.036

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

using model chemistry: BLYP/6-31G**

States and conformations

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