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	hartrees
Energy at 0K	-417.990653
Energy at 298.15K	-417.994937
HF Energy	-417.990653
Nuclear repulsion energy	60.736538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2176	2146	155.80
2	A₁	1127	1112	102.92
3	A₁	929	917	16.72
4	E	2143	2113	214.74
4	E	2143	2113	214.76
5	E	1012	998	33.19
5	E	1012	998	33.18
6	E	725	715	6.43
6	E	725	715	6.42

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.424
O2	0.000	0.000	-1.207
H3	0.000	1.298	1.096
H4	-1.124	-0.649	1.096
H5	1.124	-0.649	1.096

	P1	O2	H3	H4	H5
P1		1.6313	1.4610	1.4610	1.4610
O2	1.6313		2.6432	2.6432	2.6432
H3	1.4610	2.6432		2.2475	2.2475
H4	1.4610	2.6432	2.2475		2.2475
H5	1.4610	2.6432	2.2475	2.2475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.362	O2	P1	H4	117.362
O2	P1	H5	117.362	H3	P1	H4	100.552
H3	P1	H5	100.552	H4	P1	H5	100.552

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

using model chemistry: PBEPBE/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	0.605
2	O	-0.576
3	H	-0.010
4	H	-0.010
5	H	-0.010

	x	y	z	Total
	0.000	0.000	4.194	4.194
CHELPG
AIM
ESP

<r²>	36.110
(<r²>)^1/2	6.009

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

using model chemistry: PBEPBE/6-31G

States and conformations

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