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 (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: MP3/6-31+G**

States and conformations

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.706	-1.046	0.000
C2	-0.032	0.666	0.000
C3	-1.268	1.568	0.000
C4	0.802	-2.047	0.000
H5	0.470	-3.082	0.000
H6	-0.954	2.612	0.000
C7	0.802	0.923	1.255
C8	0.802	0.923	-1.255
H9	1.405	-1.881	0.889
H10	1.405	-1.881	-0.889
H11	0.215	0.741	-2.153
H12	0.215	0.741	2.153
H13	1.140	1.961	1.264
H14	1.140	1.961	-1.264
H15	1.686	0.287	1.285
H16	1.686	0.287	-1.285
H17	-1.880	1.393	-0.884
H18	-1.880	1.393	0.884

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8391	2.6735	1.8104	2.3509	3.6658	2.7796	2.7796	2.4384	2.4384	2.9455	2.9455	3.7477	3.7477	3.0245	3.0245	2.8473	2.8473
C2	1.8391		1.5308	2.8380	3.7806	2.1535	1.5288	1.5288	3.0564	3.0564	2.1686	2.1686	2.1563	2.1563	2.1783	2.1783	2.1738	2.1738
C3	2.6735	1.5308		4.1661	4.9638	1.0902	2.5057	2.5057	4.4538	4.4538	2.7426	2.7426	2.7482	2.7482	3.4670	3.4670	1.0891	1.0891
C4	1.8104	2.8380	4.1661		1.0867	4.9788	3.2245	3.2245	1.0870	1.0870	3.5711	3.5711	4.2163	4.2163	2.8070	2.8070	4.4508	4.4508
H5	2.3509	3.7806	4.9638	1.0867		5.8686	4.2100	4.2100	1.7627	1.7627	4.3945	4.3945	5.2417	5.2417	3.8050	3.8050	5.1306	5.1306
H6	3.6658	2.1535	1.0902	4.9788	5.8686		2.7404	2.7404	5.1519	5.1519	3.0827	3.0827	2.5307	2.5307	3.7447	3.7447	1.7677	1.7677
C7	2.7796	1.5288	2.5057	3.2245	4.2100	2.7404		2.5099	2.8918	3.5812	3.4631	1.0884	1.0913	2.7454	1.0893	2.7631	3.4627	2.7480
C8	2.7796	1.5288	2.5057	3.2245	4.2100	2.7404	2.5099		3.5812	2.8918	1.0884	3.4631	2.7454	1.0913	2.7631	1.0893	2.7480	3.4627
H9	2.4384	3.0564	4.4538	1.0870	1.7627	5.1519	2.8918	3.5812		1.7779	4.1887	3.1447	3.8696	4.4124	2.2218	3.0829	4.9655	4.6381
H10	2.4384	3.0564	4.4538	1.0870	1.7627	5.1519	3.5812	2.8918	1.7779		3.1447	4.1887	4.4124	3.8696	3.0829	2.2218	4.6381	4.9655
H11	2.9455	2.1686	2.7426	3.5711	4.3945	3.0827	3.4631	1.0884	4.1887	3.1447		4.3063	3.7446	1.7702	3.7665	1.7674	2.5347	3.7470
H12	2.9455	2.1686	2.7426	3.5711	4.3945	3.0827	1.0884	3.4631	3.1447	4.1887	4.3063		1.7702	3.7446	1.7674	3.7665	3.7470	2.5347
H13	3.7477	2.1563	2.7482	4.2163	5.2417	2.5307	1.0913	2.7454	3.8696	4.4124	3.7446	1.7702		2.5284	1.7609	3.0979	3.7492	3.0959
H14	3.7477	2.1563	2.7482	4.2163	5.2417	2.5307	2.7454	1.0913	4.4124	3.8696	1.7702	3.7446	2.5284		3.0979	1.7609	3.0959	3.7492
H15	3.0245	2.1783	3.4670	2.8070	3.8050	3.7447	1.0893	2.7631	2.2218	3.0829	3.7665	1.7674	1.7609	3.0979		2.5691	4.3176	3.7548
H16	3.0245	2.1783	3.4670	2.8070	3.8050	3.7447	2.7631	1.0893	3.0829	2.2218	1.7674	3.7665	3.0979	1.7609	2.5691		3.7548	4.3176
H17	2.8473	2.1738	1.0891	4.4508	5.1306	1.7677	3.4627	2.7480	4.9655	4.6381	2.5347	3.7470	3.7492	3.0959	4.3176	3.7548		1.7685
H18	2.8473	2.1738	1.0891	4.4508	5.1306	1.7677	2.7480	3.4627	4.6381	4.9655	3.7470	2.5347	3.0959	3.7492	3.7548	4.3176	1.7685

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C3	104.625		S1	C2	C7	110.904
S1	C2	C8	110.904		S1	C4	H5	105.752
S1	C4	H9	112.197		S1	C4	H10	112.197
C2	S1	C4	102.087		C2	C3	H6	109.341
C2	C3	H17	111.019		C2	C3	H18	111.019
C2	C7	H12	110.785		C2	C7	H13	109.635
C2	C7	H15	111.505		C2	C8	H11	110.785
C2	C8	H14	109.635		C2	C8	H16	111.505
C3	C2	C7	109.963		C3	C2	C8	109.963
H5	C4	H9	108.373		H5	C4	H10	108.373
H6	C3	H17	108.410		H6	C3	H18	108.410
C7	C2	C8	110.344		H9	C4	H10	109.737
H11	C8	H14	108.612		H11	C8	H16	108.498
H12	C7	H13	108.612		H12	C7	H15	108.498
H13	C7	H15	107.710		H14	C8	H16	107.710
H17	C3	H18	108.568