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	-628.359467
Energy at 298.15K
HF Energy	-628.359467
Nuclear repulsion energy	270.931650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3078	0.00
2	A₁	3088	2959	1.73
3	A₁	1432	1372	3.80
4	A₁	1321	1266	18.16
5	A₁	1128	1081	161.17
6	A₁	994	953	0.48
7	A₁	674	646	11.33
8	A₁	462	443	26.08
9	A₁	263	252	2.45
10	A₂	3217	3083	0.00
11	A₂	1422	1362	0.00
12	A₂	908	870	0.00
13	A₂	278	267	0.00
14	A₂	176	169	0.00
15	B₁	3220	3086	0.53
16	B₁	1439	1379	8.42
17	B₁	1318	1263	215.50
18	B₁	970	930	0.93
19	B₁	340	325	0.71
20	B₁	208	199	0.69
21	B₂	3211	3077	1.84
22	B₂	3086	2957	0.01
23	B₂	1421	1362	7.70
24	B₂	1303	1248	12.66
25	B₂	929	890	72.01
26	B₂	733	702	47.21
27	B₂	435	416	38.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.188
O2	-1.285	0.000	0.917
O3	1.285	0.000	0.917
C4	0.000	1.412	-0.920
C5	0.000	-1.412	-0.920
H6	0.000	2.290	-0.262
H7	0.000	-2.290	-0.262
H8	0.909	1.397	-1.531
H9	-0.909	1.397	-1.531
H10	-0.909	-1.397	-1.531
H11	0.909	-1.397	-1.531

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4772	1.4772	1.7951	1.7951	2.3338	2.3338	2.3950	2.3950	2.3950	2.3950
O2	1.4772		2.5702	2.6493	2.6493	2.8783	2.8783	3.5722	2.8436	2.8436	3.5722
O3	1.4772	2.5702		2.6493	2.6493	2.8783	2.8783	2.8436	3.5722	3.5722	2.8436
C4	1.7951	2.6493	2.6493		2.8246	1.0969	3.7603	1.0959	1.0959	3.0157	3.0157
C5	1.7951	2.6493	2.6493	2.8246		3.7603	1.0969	3.0157	3.0157	1.0959	1.0959
H6	2.3338	2.8783	2.8783	1.0969	3.7603		4.5800	1.7986	1.7986	4.0042	4.0042
H7	2.3338	2.8783	2.8783	3.7603	1.0969	4.5800		4.0042	4.0042	1.7986	1.7986
H8	2.3950	3.5722	2.8436	1.0959	3.0157	1.7986	4.0042		1.8188	3.3343	2.7945
H9	2.3950	2.8436	3.5722	1.0959	3.0157	1.7986	4.0042	1.8188		2.7945	3.3343
H10	2.3950	2.8436	3.5722	3.0157	1.0959	4.0042	1.7986	3.3343	2.7945		1.8188
H11	2.3950	3.5722	2.8436	3.0157	1.0959	4.0042	1.7986	2.7945	3.3343	1.8188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.027	S1	C4	H8	109.488
S1	C4	H9	109.488	S1	C5	H7	105.027
S1	C5	H10	109.488	S1	C5	H11	109.488
O2	S1	O3	120.912	O2	S1	C4	107.721
O2	S1	C5	107.721	O3	S1	C4	107.721
O3	S1	C5	107.721	C4	S1	C5	103.762
H6	C4	H8	110.217	H6	C4	H9	110.217
H7	C5	H10	110.217	H7	C5	H11	110.217
H8	C4	H9	112.155	H10	C5	H11	112.155

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)

using model chemistry: mPW1PW91/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. 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	0.757
2	O	-0.473
3	O	-0.473
4	C	-0.188
5	C	-0.188
6	H	0.108
7	H	0.108
8	H	0.087
9	H	0.087
10	H	0.087
11	H	0.087

<r²>	128.959
(<r²>)^1/2	11.356

All results from a given calculation for C2H6O2S (Dimethyl sulfone)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)