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	-51.416904
Energy at 298.15K	-51.424343
HF Energy	-50.929498
Nuclear repulsion energy	117.192819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3070	27.58
2	A	3147	3041	27.04
3	A	3133	3028	20.17
4	A	3083	2980	42.13
5	A	3062	2958	35.91
6	A	3052	2949	22.77
7	A	1589	1535	237.49
8	A	1509	1458	1.35
9	A	1498	1448	6.43
10	A	1490	1440	7.28
11	A	1389	1342	0.30
12	A	1347	1302	1.73
13	A	1344	1298	17.90
14	A	1260	1217	1.78
15	A	1200	1159	4.40
16	A	1133	1095	7.64
17	A	1073	1037	20.83
18	A	1061	1025	1.33
19	A	1028	993	83.22
20	A	909	879	22.71
21	A	899	869	5.66
22	A	854	825	21.60
23	A	656	633	2.71
24	A	586	566	17.50
25	A	564	545	44.47
26	A	461	445	2.48
27	A	448	433	1.29
28	A	381	368	4.82
29	A	214	207	2.13
30	A	112	108	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.141	1.471	0.192
H2	-0.611	2.298	-0.377
H3	-0.134	1.741	1.272
C4	1.302	1.119	-0.307
H5	2.051	1.844	0.079
H6	1.327	1.135	-1.417
C7	1.642	-0.333	0.205
H8	1.901	-0.333	1.283
H9	2.454	-0.799	-0.386
C10	-1.030	0.194	0.025
O11	-2.293	0.169	-0.049
S12	0.045	-1.371	-0.048

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1090	1.1134	1.5667	2.2263	2.2040	2.5363	2.9351	3.4954	1.5658	2.5271	2.8588
H2	1.1090		1.8057	2.2488	2.7395	2.4886	3.5128	3.9992	4.3574	2.1835	2.7332	3.7426
H3	1.1134	1.8057		2.2231	2.4920	3.1201	2.9312	2.9055	3.9866	2.1798	2.9793	3.3850
C4	1.5667	2.2488	2.2231		1.1115	1.1108	1.5766	2.2349	2.2383	2.5311	3.7273	2.8018
H5	2.2263	2.7395	2.4920	1.1115		1.8069	2.2186	2.4922	2.7129	3.4961	4.6576	3.7921
H6	2.2040	2.4886	3.1201	1.1108	1.8069		2.2103	3.1264	2.4641	2.9198	3.9889	3.1309
C7	2.5363	3.5128	2.9312	1.5766	2.2186	2.2103		1.1087	1.1069	2.7294	3.9745	1.9215
H8	2.9351	3.9992	2.9055	2.2349	2.4922	3.1264	1.1087		1.8183	3.2330	4.4288	2.5088
H9	3.4954	4.3574	3.9866	2.2383	2.7129	2.4641	1.1069	1.8183		3.6460	4.8560	2.4993
C10	1.5658	2.1835	2.1798	2.5311	3.4961	2.9198	2.7294	3.2330	3.6460		1.2649	1.9002
O11	2.5271	2.7332	2.9793	3.7273	4.6576	3.9889	3.9745	4.4288	4.8560	1.2649		2.7994
S12	2.8588	3.7426	3.3850	2.8018	3.7921	3.1309	1.9215	2.5088	2.4993	1.9002	2.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.324	C1	C4	H6	109.632
C1	C4	C7	107.586	C1	C10	O11	126.114
C1	C10	S12	110.774	H2	C1	H3	108.687
H2	C1	C4	113.271	H2	C1	C10	108.226
H3	C1	C4	110.961	H3	C1	C10	107.703
C4	C1	C10	107.810	C4	C7	H8	111.472
C4	C7	H9	111.850	C4	C7	S12	106.022
H5	C4	H6	108.797	H5	C4	C7	110.040
H6	C4	C7	109.440	C7	S12	C10	91.151
H8	C7	H9	110.308	H8	C7	S12	108.797
H9	C7	S12	108.206	O11	C10	S12	123.111

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)

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 C4H6OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)