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	hartrees
Energy at 0K	-418.358667
Energy at 298.15K	-418.363108
HF Energy	-418.358667
Nuclear repulsion energy	64.669814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2412	2318	73.28
2	A₁	1246	1197	174.23
3	A₁	1132	1088	0.30
4	E	2394	2301	121.03
4	E	2394	2301	121.05
5	E	1106	1063	32.19
5	E	1106	1063	32.19
6	E	828	796	27.16
6	E	828	796	27.15

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.386
O2	0.000	0.000	-1.118
H3	0.000	1.266	1.049
H4	-1.096	-0.633	1.049
H5	1.096	-0.633	1.049

	P1	O2	H3	H4	H5
P1		1.5041	1.4287	1.4287	1.4287
O2	1.5041		2.5095	2.5095	2.5095
H3	1.4287	2.5095		2.1923	2.1923
H4	1.4287	2.5095	2.1923		2.1923
H5	1.4287	2.5095	2.1923	2.1923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.640	O2	P1	H4	117.640
O2	P1	H5	117.640	H3	P1	H4	100.206
H3	P1	H5	100.206	H4	P1	H5	100.206

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

using model chemistry: B1B95/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	0.508
2	O	-0.465
3	H	-0.014
4	H	-0.014
5	H	-0.014

	x	y	z	Total
	0.000	0.000	3.509	3.509
CHELPG
AIM
ESP

<r²>	32.741
(<r²>)^1/2	5.722

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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