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	hartrees
Energy at 0K	-890.493753
Energy at 298.15K	-890.496410
HF Energy	-889.780858
Nuclear repulsion energy	392.517976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	885	859
2	A₁	606	588
3	A₁	406	394
4	B₁	337	327
5	B₂	679	658
6	B₂	193	187
7	E	900	873
7	E	900	873
8	E	395	383
8	E	395	383
9	E	258	251
9	E	258	251

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.227
F2	0.000	0.000	-1.418
F3	0.000	1.708	0.254
F4	-1.708	0.000	0.254
F5	0.000	-1.708	0.254
F6	1.708	0.000	0.254

	S1	F2	F3	F4	F5	F6
S1		1.6445	1.7086	1.7086	1.7086	1.7086
F2	1.6445		2.3900	2.3900	2.3900	2.3900
F3	1.7086	2.3900		2.4160	3.4168	2.4160
F4	1.7086	2.3900	2.4160		2.4160	3.4168
F5	1.7086	2.3900	3.4168	2.4160		2.4160
F6	1.7086	2.3900	2.4160	3.4168	2.4160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	S1	F3	90.901	F2	S1	F4	90.901
F2	S1	F5	90.901	F2	S1	F6	90.901
F3	S1	F4	89.986	F3	S1	F5	178.199
F3	S1	F6	89.986	F4	S1	F5	89.986
F4	S1	F6	178.199	F5	S1	F6	89.986

All results from a given calculation for SF₅ (Sulfur pentafluoride)

using model chemistry: MP4/3-21G

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. HF vs MP2 Bad vib. Calc. vs exp. 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All results from a given calculation for SF5 (Sulfur pentafluoride)

using model chemistry: MP4/3-21G

States and conformations

All results from a given calculation for SF₅ (Sulfur pentafluoride)