CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-594.788340
Energy at 298.15K
HF Energy	-593.857076
Nuclear repulsion energy	306.357546

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.14966	0.05044	0.04027

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.904	0.008
H2	-1.014	2.090	-0.320
H3	0.067	2.136	1.072
H4	0.664	2.591	-0.525
S5	-2.199	-0.410	-0.165
H6	-2.648	-1.486	0.478
C7	-0.486	-0.534	0.473
H8	-0.478	-0.322	1.542
H9	-0.134	-1.550	0.317
C10	0.432	0.456	-0.245
H11	0.364	0.256	-1.319
C12	2.486	-1.108	-0.201
H13	3.544	-1.146	0.055
H14	1.995	-1.934	0.311
H15	2.394	-1.278	-1.274
C16	1.890	0.245	0.185
H17	2.491	1.037	-0.268
H18	1.963	0.386	1.267

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0885	1.0910	1.0894	3.2017	4.3320	2.5302	2.7468	3.4704	1.5299	2.1455	3.9061	4.6698	4.3328	4.1794	2.5154	2.6447	2.7778
H2	1.0885		1.7626	1.7631	2.7710	4.0123	2.7911	3.0938	3.7986	2.1830	2.5023	4.7423	5.6019	5.0641	4.8860	3.4773	3.6596	3.7797
H3	1.0910	1.7626		1.7648	3.6256	4.5654	2.7914	2.5612	3.7676	2.1660	3.0562	4.2424	4.8882	4.5676	4.7520	2.7727	2.9801	2.5883
H4	1.0894	1.7631	1.7648		4.1630	5.3479	3.4758	3.7499	4.3001	2.1655	2.4846	4.1358	4.7528	4.7901	4.3042	2.7400	2.4116	3.1242
S5	3.2017	2.7710	3.6256	4.1630		1.3322	1.8315	2.4254	2.4076	2.7706	2.8882	4.7363	5.7935	4.4876	4.8041	4.1561	4.9087	4.4731
H6	4.3320	4.0123	4.5654	5.3479	1.3322		2.3622	2.6823	2.5201	3.7124	3.9161	5.1922	6.2153	4.6676	5.3420	4.8664	5.7733	5.0391
C7	2.5302	2.7911	2.7914	3.4758	1.8315	2.3622		1.0898	1.0868	1.5292	2.1344	3.1013	4.0976	2.8540	3.4503	2.5178	3.4467	2.7347
H8	2.7468	3.0938	2.5612	3.7499	2.4254	2.6823	1.0898		1.7677	2.1512	3.0373	3.5269	4.3660	3.1981	4.1344	2.7880	3.7333	2.5569
H9	3.4704	3.7986	3.7676	4.3001	2.4076	2.5201	1.0868	1.7677		2.1587	2.4868	2.7066	3.7088	2.1633	2.9995	2.7088	3.7314	3.0078
C10	1.5299	2.1830	2.1660	2.1655	2.7706	3.7124	1.5292	2.1512	2.1587		1.0940	2.5820	3.5127	2.9097	2.8139	1.5352	2.1394	2.1536
H11	2.1455	2.5023	3.0562	2.4846	2.8882	3.9161	2.1344	3.0373	2.4868	1.0940		2.7586	3.7363	3.1801	2.5451	2.1425	2.4973	3.0431
C12	3.9061	4.7423	4.2424	4.1358	4.7363	5.1922	3.1013	3.5269	2.7066	2.5820	2.7586		1.0891	1.0889	1.0900	1.5283	2.1463	2.1587
H13	4.6698	5.6019	4.8882	4.7528	5.7935	6.2153	4.0976	4.3660	3.7088	3.5127	3.7363	1.0891		1.7564	1.7620	2.1646	2.4450	2.5123
H14	4.3328	5.0641	4.5676	4.7901	4.4876	4.6676	2.8540	3.1981	2.1633	2.9097	3.1801	1.0889	1.7564		1.7615	2.1857	3.0675	2.5091
H15	4.1794	4.8860	4.7520	4.3042	4.8041	5.3420	3.4503	4.1344	2.9995	2.8139	2.5451	1.0900	1.7620	1.7615		2.1690	2.5264	3.0679
C16	2.5154	3.4773	2.7727	2.7400	4.1561	4.8664	2.5178	2.7880	2.7088	1.5352	2.1425	1.5283	2.1646	2.1857	2.1690		1.0920	1.0936
H17	2.6447	3.6596	2.9801	2.4116	4.9087	5.7733	3.4467	3.7333	3.7314	2.1394	2.4973	2.1463	2.4450	3.0675	2.5264	1.0920		1.7490
H18	2.7778	3.7797	2.5883	3.1242	4.4731	5.0391	2.7347	2.5569	3.0078	2.1536	3.0431	2.1587	2.5123	2.5091	3.0679	1.0936	1.7490

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.606	C1	C10	H11	108.571
C1	C10	C16	110.304	H2	C1	H3	107.939
H2	C1	H4	108.102	H2	C1	C10	111.862
H3	C1	H4	108.069	H3	C1	C10	110.344
H4	C1	C10	110.400	S5	C7	H8	109.624
S5	C7	H9	108.466	S5	C7	C10	110.739
H6	S5	C7	95.300	C7	C10	H11	107.759
C7	C10	C16	110.496	H8	C7	H9	108.612
H8	C7	C10	109.297	H9	C7	C10	110.067
C10	C16	C12	114.882	C10	C16	H17	107.852
C10	C16	H18	108.856	H11	C10	C16	107.980
C12	C16	H17	108.850	C12	C16	H18	109.732
H13	C12	H14	107.493	H13	C12	H15	107.912
H13	C12	C16	110.461	H14	C12	H15	107.886
H14	C12	C16	112.167	H15	C12	C16	110.756
H17	C16	H18	106.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: MP3/6-31+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 (1-Butanethiol, 2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)