CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-594.726919
Energy at 298.15K
HF Energy	-593.860397
Nuclear repulsion energy	300.360285

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.38096	0.03434	0.03245

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.384	2.239	0.000
H2	3.473	2.198	0.000
H3	2.063	2.790	0.884
H4	2.063	2.790	-0.884
C5	1.814	0.828	0.000
H6	2.153	0.287	-0.885
H7	2.153	0.287	0.885
S8	0.000	0.894	0.000
C9	-0.339	-0.889	0.000
H10	0.110	-1.344	-0.886
H11	0.110	-1.344	0.886
C12	-1.841	-1.142	0.000
H13	-2.285	-0.670	0.879
H14	-2.285	-0.670	-0.879
C15	-2.157	-2.634	0.000
H16	-1.740	-3.121	-0.883
H17	-1.740	-3.121	0.883
H18	-3.234	-2.803	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0903	1.0896	1.0896	1.5219	2.1561	2.1561	2.7370	4.1471	4.3351	4.3351	5.4111	5.5710	5.5710	6.6613	6.8209	6.8209	7.5489
H2	1.0903		1.7667	1.7667	2.1519	2.4857	2.4857	3.7099	4.9054	4.9639	4.9639	6.2765	6.4929	6.4929	7.4199	7.5005	7.5005	8.3666
H3	1.0896	1.7667		1.7674	2.1657	3.0662	2.5045	2.9373	4.4811	4.9021	4.5714	5.6103	5.5564	5.8292	6.9288	7.2474	7.0288	7.7534
H4	1.0896	1.7667	1.7674		2.1657	2.5045	3.0662	2.9373	4.4811	4.5714	4.9021	5.6103	5.8292	5.5564	6.9288	7.0288	7.2474	7.7534
C5	1.5219	2.1519	2.1657	2.1657		1.0919	1.0919	1.8148	2.7536	2.8991	2.8991	4.1516	4.4517	4.4517	5.2685	5.3860	5.3860	6.2182
H6	2.1561	2.4857	3.0662	2.5045	1.0919		1.7707	2.4060	2.8945	2.6140	3.1578	4.3332	4.8711	4.5404	5.2818	5.1745	5.4683	6.2734
H7	2.1561	2.4857	2.5045	3.0662	1.0919	1.7707		2.4060	2.8945	3.1578	2.6140	4.3332	4.5404	4.8711	5.2818	5.4683	5.1745	6.2734
S8	2.7370	3.7099	2.9373	2.9373	1.8148	2.4060	2.4060		1.8148	2.4098	2.4098	2.7451	2.9055	2.9055	4.1359	4.4648	4.4648	4.9122
C9	4.1471	4.9054	4.4811	4.4811	2.7536	2.8945	2.8945	1.8148		1.0932	1.0932	1.5225	2.1462	2.1462	2.5204	2.7799	2.7799	3.4706
H10	4.3351	4.9639	4.9021	4.5714	2.8991	2.6140	3.1578	2.4098	1.0932		1.7726	2.1522	3.0509	2.4885	2.7554	2.5660	3.1167	3.7551
H11	4.3351	4.9639	4.5714	4.9021	2.8991	3.1578	2.6140	2.4098	1.0932	1.7726		2.1522	2.4885	3.0509	2.7554	3.1167	2.5660	3.7551
C12	5.4111	6.2765	5.6103	5.6103	4.1516	4.3332	4.3332	2.7451	1.5225	2.1522	2.1522		1.0923	1.0923	1.5254	2.1694	2.1694	2.1680
H13	5.5710	6.4929	5.5564	5.8292	4.4517	4.8711	4.5404	2.9055	2.1462	3.0509	2.4885	1.0923		1.7577	2.1559	3.0675	2.5112	2.4944
H14	5.5710	6.4929	5.8292	5.5564	4.4517	4.5404	4.8711	2.9055	2.1462	2.4885	3.0509	1.0923	1.7577		2.1559	2.5112	3.0675	2.4944
C15	6.6613	7.4199	6.9288	6.9288	5.2685	5.2818	5.2818	4.1359	2.5204	2.7554	2.7554	1.5254	2.1559	2.1559		1.0909	1.0909	1.0903
H16	6.8209	7.5005	7.2474	7.0288	5.3860	5.1745	5.4683	4.4648	2.7799	2.5660	3.1167	2.1694	3.0675	2.5112	1.0909		1.7656	1.7644
H17	6.8209	7.5005	7.0288	7.2474	5.3860	5.4683	5.1745	4.4648	2.7799	3.1167	2.5660	2.1694	2.5112	3.0675	1.0909	1.7656		1.7644
H18	7.5489	8.3666	7.7534	7.7534	6.2182	6.2734	6.2734	4.9122	3.4706	3.7551	3.7551	2.1680	2.4944	2.4944	1.0903	1.7644	1.7644

picture of Ethyl propyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.067	C1	C5	H7	110.067
C1	C5	S8	109.918	H2	C1	H3	108.284
H2	C1	H4	108.284	H2	C1	C5	109.835
H3	C1	H4	108.400	H3	C1	C5	110.975
H4	C1	C5	110.975	C5	S8	C9	98.692
H6	C5	H7	108.356	H6	C5	S8	109.201
H7	C5	S8	109.201	S8	C9	H10	109.405
S8	C9	H11	109.405	S8	C9	C12	110.372
C9	C12	H13	109.229	C9	C12	H14	109.229
C9	C12	C15	111.571	H10	C9	H11	108.337
H10	C9	C12	109.644	H11	C9	C12	109.644
C12	C15	H16	110.937	C12	C15	H17	110.937
C12	C15	H18	110.858	H13	C12	H14	107.141
H13	C12	C15	109.782	H14	C12	C15	109.782
H16	C15	H17	108.033	H16	C15	H18	107.974
H17	C15	H18	107.974

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)

using model chemistry: MP2/6-31+G**

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 C5H12S (Ethyl propyl sulfide)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)