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	hartrees
Energy at 0K	-418.109943
Energy at 298.15K	-418.114330
HF Energy	-418.109943
Nuclear repulsion energy	63.743787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2287	2274	83.71
2	A₁	1196	1189	140.09
3	A₁	1080	1074	0.15
4	E	2263	2249	134.42
4	E	2263	2249	134.44
5	E	1053	1047	27.27
5	E	1053	1047	27.27
6	E	787	782	19.89
6	E	787	782	19.88

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.391
O2	0.000	0.000	-1.135
H3	0.000	1.280	1.071
H4	-1.109	-0.640	1.071
H5	1.109	-0.640	1.071

	P1	O2	H3	H4	H5
P1		1.5257	1.4497	1.4497	1.4497
O2	1.5257		2.5504	2.5504	2.5504
H3	1.4497	2.5504		2.2174	2.2174
H4	1.4497	2.5504	2.2174		2.2174
H5	1.4497	2.5504	2.2174	2.2174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.981	O2	P1	H4	117.981
O2	P1	H5	117.981	H3	P1	H4	99.777
H3	P1	H5	99.777	H4	P1	H5	99.777

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

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	0.423
2	O	-0.410
3	H	-0.004
4	H	-0.004
5	H	-0.004

	x	y	z	Total
	0.000	0.000	3.223	3.223
CHELPG
AIM
ESP

<r²>	33.439
(<r²>)^1/2	5.783

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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