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	-62.617987
Energy at 298.15K	-62.627210
HF Energy	-62.084882
Nuclear repulsion energy	137.885653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3119	4.75
2	A	3225	3116	2.20
3	A	3192	3084	9.05
4	A	3165	3059	6.78
5	A	3143	3037	31.98
6	A	3092	2988	9.59
7	A	3068	2965	11.40
8	A	3045	2942	24.67
9	A	1528	1477	9.92
10	A	1514	1463	12.48
11	A	1478	1428	18.63
12	A	1473	1423	0.88
13	A	1459	1410	6.30
14	A	1458	1409	11.33
15	A	1381	1335	1.02
16	A	1337	1292	11.22
17	A	1275	1233	1.61
18	A	1116	1078	16.49
19	A	1095	1058	12.63
20	A	1030	995	35.42
21	A	1020	986	17.08
22	A	993	959	10.46
23	A	902	872	88.61
24	A	813	785	50.75
25	A	787	760	40.03
26	A	668	645	20.85
27	A	562	543	3.23
28	A	387	374	9.76
29	A	327	316	38.82
30	A	304	294	32.17
31	A	250	242	2.10
32	A	233	225	1.84
33	A	192	186	3.03
34	A	172	166	1.99
35	A	128	124	0.81
36	A	56	54	3.89

Atom	x (Å)	y (Å)	z (Å)
C1	2.367	0.184	-0.036
H2	2.356	0.149	1.071
H3	3.328	-0.239	-0.400
H4	2.311	1.243	-0.364
C5	1.203	-0.671	-0.622
H6	1.248	-1.734	-0.317
H7	1.079	-0.593	-1.721
C8	-0.889	1.602	-0.593
H9	-0.915	1.521	-1.696
H10	-1.884	1.841	-0.178
H11	-0.114	2.294	-0.220
S12	-0.499	-0.132	0.100
O13	-0.305	0.040	1.742
O14	-1.634	-1.172	-0.526

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1073	1.1108	1.1103	1.5591	2.2381	2.2595	3.5958	3.9139	4.5653	3.2629	2.8869	3.2129	4.2533
H2	1.1073		1.8056	1.8052	2.2066	2.5878	3.1589	3.9262	4.4986	4.7330	3.5173	3.0284	2.7465	4.4960
H3	1.1108	1.8056		1.7972	2.1797	2.5625	2.6318	4.6054	4.7724	5.6159	4.2774	3.8608	4.2267	5.0503
H4	1.1103	1.8052	1.7972		2.2267	3.1615	2.5950	3.2290	3.5015	4.2419	2.6475	3.1629	3.5675	4.6287
C5	1.5591	2.2066	2.1797	2.2267		1.1073	1.1087	3.0892	3.2313	4.0046	3.2693	1.9258	2.8928	2.8825
H6	2.2381	2.5878	2.5625	3.1615	1.1073		1.8174	3.9718	4.1446	4.7555	4.2537	2.4069	3.1301	2.9441
H7	2.2595	3.1589	2.6318	2.5950	1.1087	1.8174		3.1571	2.9067	4.1343	3.4668	2.4541	3.7831	3.0210
C8	3.5958	3.9262	4.6054	3.2290	3.0892	3.9718	3.1571		1.1053	1.1042	1.1047	1.9080	2.8695	2.8729
H9	3.9139	4.4986	4.7724	3.5015	3.2313	4.1446	2.9067	1.1053		1.8290	1.8487	2.4761	3.7922	3.0229
H10	4.5653	4.7330	5.6159	4.2419	4.0046	4.7555	4.1343	1.1042	1.8290		1.8274	2.4270	3.0695	3.0438
H11	3.2629	3.5173	4.2774	2.6475	3.2693	4.2537	3.4668	1.1047	1.8487	1.8274		2.4775	2.9944	3.7974
S12	2.8869	3.0284	3.8608	3.1629	1.9258	2.4069	2.4541	1.9080	2.4761	2.4270	2.4775		1.6617	1.6620
O13	3.2129	2.7465	4.2267	3.5675	2.8928	3.1301	3.7831	2.8695	3.7922	3.0695	2.9944	1.6617		2.8943
O14	4.2533	4.4960	5.0503	4.6287	2.8825	2.9441	3.0210	2.8729	3.0229	3.0438	3.7974	1.6620	2.8943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.055	C1	C5	H7	114.719
C1	C5	S12	111.440	H2	C1	H3	108.981
H2	C1	H4	108.977	H2	C1	C5	110.547
H3	C1	H4	108.026	H3	C1	C5	108.279
H4	C1	C5	111.954	C5	S12	C8	107.372
C5	S12	O13	107.257	C5	S12	O14	106.684
H6	C5	H7	110.198	H6	C5	S12	101.612
H7	C5	S12	104.718	C8	S12	O13	106.797
C8	S12	O14	106.970	H9	C8	H10	111.742
H9	C8	H11	113.542	H9	C8	S12	107.509
H10	C8	H11	111.636	H10	C8	S12	104.156
H11	C8	S12	107.640	O13	S12	O14	121.103

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

using model chemistry: MP2/CEP-31G

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-31G

States and conformations

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