CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-1778.524843
Energy at 298.15K
HF Energy	-1778.524843
Nuclear repulsion energy	1390.510933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	896	880	0.00
2	A₁	611	600	0.00
3	A₁	450	442	0.00
4	A₁	166	163	0.00
5	B₁	16	16	0.00
6	B₂	844	829	329.56
7	B₂	593	582	36.75
8	B₂	381	374	221.72
9	E₁	917	900	325.42
9	E₁	917	900	325.42
10	E₁	368	362	19.83
10	E₁	368	362	19.83
11	E₁	237	233	3.08
11	E₁	237	233	3.08
12	E₁	74	73	0.67
12	E₁	74	73	0.67
13	E₂	607	596	0.00
13	E₂	607	596	0.00
14	E₂	306	301	0.00
14	E₂	306	301	0.00
15	E₂	183	180	0.00
15	E₂	183	180	0.00
16	E₃	858	843	0.00
16	E₃	858	843	0.00
17	E₃	363	357	0.00
17	E₃	363	357	0.00
18	E₃	243	238	0.00
18	E₃	243	238	0.00
19	E₃	110	108	0.00
19	E₃	110	108	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.224
S2	0.000	0.000	-1.224
F3	0.000	1.688	1.190
F4	-1.688	0.000	1.190
F5	0.000	-1.688	1.190
F6	1.688	0.000	1.190
F7	0.000	0.000	2.873
F8	1.194	1.194	-1.190
F9	1.194	-1.194	-1.190
F10	-1.194	-1.194	-1.190
F11	-1.194	1.194	-1.190
F12	0.000	0.000	-2.873

	S1	S2	F3	F4	F5	F6	F7	F8	F9	F10	F11	F12
S1		2.4477	1.6887	1.6887	1.6887	1.6887	1.6494	2.9456	2.9456	2.9456	2.9456	4.0971
S2	2.4477		2.9456	2.9456	2.9456	2.9456	4.0971	1.6887	1.6887	1.6887	1.6887	1.6494
F3	1.6887	2.9456		2.3877	3.3768	2.3877	2.3842	2.7080	3.9238	3.9238	2.7080	4.4000
F4	1.6887	2.9456	2.3877		2.3877	3.3768	2.3842	3.9238	3.9238	2.7080	2.7080	4.4000
F5	1.6887	2.9456	3.3768	2.3877		2.3877	2.3842	3.9238	2.7080	2.7080	3.9238	4.4000
F6	1.6887	2.9456	2.3877	3.3768	2.3877		2.3842	2.7080	2.7080	3.9238	3.9238	4.4000
F7	1.6494	4.0971	2.3842	2.3842	2.3842	2.3842		4.4000	4.4000	4.4000	4.4000	5.7466
F8	2.9456	1.6887	2.7080	3.9238	3.9238	2.7080	4.4000		2.3877	3.3768	2.3877	2.3842
F9	2.9456	1.6887	3.9238	3.9238	2.7080	2.7080	4.4000	2.3877		2.3877	3.3768	2.3842
F10	2.9456	1.6887	3.9238	2.7080	2.7080	3.9238	4.4000	3.3768	2.3877		2.3877	2.3842
F11	2.9456	1.6887	2.7080	2.7080	3.9238	3.9238	4.4000	2.3877	3.3768	2.3877		2.3842
F12	4.0971	1.6494	4.4000	4.4000	4.4000	4.4000	5.7466	2.3842	2.3842	2.3842	2.3842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S2	F8	88.848	S1	S2	F9	88.848
S1	S2	F10	88.848	S1	S2	F11	88.848
S1	S2	F12	180.000	S2	S1	F3	88.848
S2	S1	F4	88.848	S2	S1	F5	88.848
S2	S1	F6	88.848	S2	S1	F7	180.000
F3	S1	F4	89.977	F3	S1	F5	177.696
F3	S1	F6	89.977	F3	S1	F7	91.152
F4	S1	F5	89.977	F4	S1	F6	177.696
F4	S1	F7	91.152	F5	S1	F6	89.977
F5	S1	F7	91.152	F6	S1	F7	91.152
F8	S2	F9	89.977	F8	S2	F10	177.696
F8	S2	F11	89.977	F8	S2	F12	91.152
F9	S2	F10	89.977	F9	S2	F11	177.696
F9	S2	F12	91.152	F10	S2	F11	89.977
F10	S2	F12	91.152	F11	S2	F12	91.152

All results from a given calculation for S₂F₁₀ (disulphur decafluoride)

using model chemistry: SVWN/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. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	S	1.363
2	S	1.363
3	F	-0.276
4	F	-0.276
5	F	-0.276
6	F	-0.276
7	F	-0.258
8	F	-0.276
9	F	-0.276
10	F	-0.276
11	F	-0.276
12	F	-0.258

<r²>	551.858
(<r²>)^1/2	23.492

All results from a given calculation for S2F10 (disulphur decafluoride)

using model chemistry: SVWN/3-21G

States and conformations

All results from a given calculation for S₂F₁₀ (disulphur decafluoride)