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	hartrees
Energy at 0K	-1792.478491
Energy at 298.15K	-1792.480291
Nuclear repulsion energy	461.735509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1298	1274	119.17
2	A₁	471	462	18.68
3	A₁	259	254	2.40
4	E	588	577	238.81
4	E	588	577	238.79
5	E	316	310	9.15
5	E	316	310	9.15
6	E	177	174	0.01
6	E	177	174	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.425
O2	0.000	0.000	1.899
Cl3	0.000	1.829	-0.423
Cl4	1.584	-0.915	-0.423
Cl5	-1.584	-0.915	-0.423

	P1	O2	Cl3	Cl4	Cl5
P1		1.4738	2.0161	2.0161	2.0161
O2	1.4738		2.9555	2.9555	2.9555
Cl3	2.0161	2.9555		3.1684	3.1684
Cl4	2.0161	2.9555	3.1684		3.1684
Cl5	2.0161	2.9555	3.1684	3.1684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	Cl3	114.861	O2	P1	Cl4	114.861
O2	P1	Cl5	114.861	Cl3	P1	Cl4	103.585
Cl3	P1	Cl5	103.585	Cl4	P1	Cl5	103.585

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

using model chemistry: LSDA/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	0.458
2	O	-0.333
3	Cl	-0.041
4	Cl	-0.041
5	Cl	-0.041

	x	y	z	Total
	0.000	0.000	-2.006	2.006
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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