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	hartrees
Energy at 0K	-8057.223646
Energy at 298.15K	-8057.232838
HF Energy	-8057.223646
Nuclear repulsion energy	950.368096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	416	396	12.53
2	A₁	166	158	0.12
3	E	423	403	93.70
3	E	423	402	93.79
4	E	115	110	0.01
4	E	115	110	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.890
Br2	0.000	1.953	-0.127
Br3	1.691	-0.976	-0.127
Br4	-1.691	-0.976	-0.127

	P1	Br2	Br3	Br4
P1		2.2018	2.2018	2.2018
Br2	2.2018		3.3824	3.3824
Br3	2.2018	3.3824		3.3824
Br4	2.2018	3.3824	3.3824

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	P1	Br3	100.363		Br2	P1	Br4	100.363
Br3	P1	Br4	100.363

All results from a given calculation for PBr₃ (Phosphorus tribromide)

using model chemistry: M06-2X/6-31G(2df,p)

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	0.231
2	Br	-0.077
3	Br	-0.077
4	Br	-0.077

	x	y	z	Total
	0.000	0.000	0.375	0.375
CHELPG
AIM
ESP

	x	y	z
x	13.633	0.000	0.000
y	0.000	13.662	-0.001
z	0.000	-0.001	9.195

<r²>	458.707
(<r²>)^1/2	21.417

All results from a given calculation for PBr3 (Phosphorus tribromide)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for PBr₃ (Phosphorus tribromide)