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	hartrees
Energy at 0K	-1796.478883
Energy at 298.15K	-1796.480528
Nuclear repulsion energy	452.323262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1228	1221	111.83
2	A₁	441	438	17.20
3	A₁	242	240	1.61
4	E	541	538	225.28
4	E	541	537	225.27
5	E	295	294	5.82
5	E	295	294	5.84
6	E	171	170	0.01
6	E	171	170	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.447
O2	0.000	0.000	1.948
Cl3	0.000	1.862	-0.437
Cl4	1.613	-0.931	-0.437
Cl5	-1.613	-0.931	-0.437

	P1	O2	Cl3	Cl4	Cl5
P1		1.5008	2.0612	2.0612	2.0612
O2	1.5008		3.0256	3.0256	3.0256
Cl3	2.0612	3.0256		3.2252	3.2252
Cl4	2.0612	3.0256	3.2252		3.2252
Cl5	2.0612	3.0256	3.2252	3.2252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	115.395	O2	P1	Cl4	115.395
O2	P1	Cl5	115.395	Cl3	P1	Cl4	102.951
Cl3	P1	Cl5	102.951	Cl4	P1	Cl5	102.951

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

using model chemistry: PBEPBE/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	0.546
2	O	-0.296
3	Cl	-0.083
4	Cl	-0.083
5	Cl	-0.083

	x	y	z	Total
	0.000	-0.000	-1.757	1.757
CHELPG
AIM
ESP

<r²>	254.468
(<r²>)^1/2	15.952

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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