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	-63.306858
Energy at 298.15K	-63.316968
HF Energy	-62.386722
Nuclear repulsion energy	146.347703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3071	1.98
2	A	3213	3061	1.25
3	A	3194	3044	9.37
4	A	3176	3026	12.57
5	A	3166	3016	6.31
6	A	3099	2952	4.27
7	A	3088	2943	3.08
8	A	3080	2934	16.82
9	A	1539	1466	7.29
10	A	1538	1465	11.67
11	A	1498	1427	14.46
12	A	1492	1421	2.35
13	A	1486	1416	4.61
14	A	1449	1381	3.38
15	A	1387	1322	17.14
16	A	1345	1281	25.89
17	A	1302	1241	150.43
18	A	1282	1221	64.79
19	A	1132	1079	132.84
20	A	1097	1045	1.14
21	A	1081	1030	33.78
22	A	1008	960	7.76
23	A	990	943	13.76
24	A	981	935	7.70
25	A	808	770	50.70
26	A	743	708	17.06
27	A	666	634	10.22
28	A	481	458	20.80
29	A	438	417	35.61
30	A	393	374	7.13
31	A	312	297	1.15
32	A	280	267	1.52
33	A	233	222	2.23
34	A	208	198	0.77
35	A	181	172	0.37
36	A	74	70	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.181	0.182	0.035
H2	2.157	0.066	1.121
H3	3.134	-0.205	-0.339
H4	2.135	1.248	-0.210
C5	1.030	-0.599	-0.609
H6	1.117	-1.676	-0.423
H7	0.946	-0.441	-1.689
C8	-0.862	1.536	-0.307
H9	-0.802	1.666	-1.390
H10	-1.872	1.760	0.044
H11	-0.133	2.153	0.221
S12	-0.592	-0.204	0.098
O13	-0.481	-0.307	1.578
O14	-1.606	-0.997	-0.645

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0928	1.0944	1.0942	1.5332	2.1901	2.2106	3.3485	3.6238	4.3499	3.0458	2.8008	3.1163	4.0248
H2	1.0928		1.7774	1.7800	2.1694	2.5500	3.1019	3.6494	4.1981	4.5020	3.2271	2.9459	2.7040	4.2911
H3	1.0944	1.7774		1.7684	2.1575	2.4978	2.5822	4.3594	4.4835	5.3921	4.0686	3.7517	4.0935	4.8158
H4	1.0942	1.7800	1.7684		2.1891	3.1034	2.5403	3.0124	3.1928	4.0479	2.4801	3.1044	3.5298	4.3846
C5	1.5332	2.1694	2.1575	2.1891		1.0959	1.0952	2.8692	3.0165	3.7971	3.1017	1.8133	2.6744	2.6665
H6	2.1901	2.5500	2.4978	3.1034	1.0959		1.7772	3.7747	3.9732	4.5783	4.0795	2.3154	2.9040	2.8153
H7	2.2106	3.1019	2.5822	2.5403	1.0952	1.7772		3.0142	2.7534	3.9734	3.3973	2.3697	3.5677	2.8130
C8	3.3485	3.6494	4.3594	3.0124	2.8692	3.7747	3.0142		1.0924	1.0928	1.0913	1.8065	2.6639	2.6617
H9	3.6238	4.1981	4.4835	3.1928	3.0165	3.9732	2.7534	1.0924		1.7920	1.8114	2.3987	3.5785	2.8798
H10	4.3499	4.5020	5.3921	4.0479	3.7971	4.5783	3.9734	1.0928	1.7920		1.7917	2.3446	2.9258	2.8542
H11	3.0458	3.2271	4.0686	2.4801	3.1017	4.0795	3.3973	1.0913	1.8114	1.7917		2.4041	2.8313	3.5838
S12	2.8008	2.9459	3.7517	3.1044	1.8133	2.3154	2.3697	1.8065	2.3987	2.3446	2.4041		1.4875	1.4868
O13	3.1163	2.7040	4.0935	3.5298	2.6744	2.9040	3.5677	2.6639	3.5785	2.9258	2.8313	1.4875		2.5849
O14	4.0248	4.2911	4.8158	4.3846	2.6665	2.8153	2.8130	2.6617	2.8798	2.8542	3.5838	1.4868	2.5849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.741	C1	C5	H7	113.452
C1	C5	S12	113.369	H2	C1	H3	108.706
H2	C1	H4	108.964	H2	C1	C5	110.278
H3	C1	H4	107.800	H3	C1	C5	109.247
H4	C1	C5	111.766	C5	S12	C8	104.865
C5	S12	O13	107.827	C5	S12	O14	107.389
H6	C5	H7	108.404	H6	C5	S12	102.669
H7	C5	S12	106.494	C8	S12	O13	107.546
C8	S12	O14	107.450	H9	C8	H10	110.189
H9	C8	H11	112.094	H9	C8	S12	109.182
H10	C8	H11	110.239	H10	C8	S12	105.266
H11	C8	S12	109.640	O13	S12	O14	120.705

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)

using model chemistry: MP2/CEP-121G*

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

All results from a given calculation for C3H8O2S ((Methylsulfonyl)ethane)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)