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	hartrees
Energy at 0K	-417.112126
Energy at 298.15K	-417.116530
HF Energy	-417.112126
Nuclear repulsion energy	65.169587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2317	2294	62.42
2	A₁	1245	1233	128.21
3	A₁	1095	1085	7.75
4	E	2303	2280	83.24
4	E	2303	2280	83.25
5	E	1052	1042	19.00
5	E	1052	1042	19.00
6	E	799	792	18.94
6	E	799	792	18.93

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.381
O2	0.000	0.000	-1.105
H3	0.000	1.272	1.040
H4	-1.101	-0.636	1.040
H5	1.101	-0.636	1.040

	P1	O2	H3	H4	H5
P1		1.4861	1.4322	1.4322	1.4322
O2	1.4861		2.4937	2.4937	2.4937
H3	1.4322	2.4937		2.2025	2.2025
H4	1.4322	2.4937	2.2025		2.2025
H5	1.4322	2.4937	2.2025	2.2025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.393	O2	P1	H4	117.393
O2	P1	H5	117.393	H3	P1	H4	100.513
H3	P1	H5	100.513	H4	P1	H5	100.513

All results from a given calculation for H₃PO (Phosphine oxide)

using model chemistry: SVWN/cc-pVTZ

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	0.332
2	O	-0.435
3	H	0.034
4	H	0.034
5	H	0.034

	x	y	z	Total
	0.000	0.000	3.455	3.455
CHELPG
AIM
ESP

<r²>	32.629
(<r²>)^1/2	5.712

All results from a given calculation for H3PO (Phosphine oxide)

using model chemistry: SVWN/cc-pVTZ

States and conformations

All results from a given calculation for H₃PO (Phosphine oxide)