CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-595.494949
Energy at 298.15K	-595.507395
Nuclear repulsion energy	322.205743

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3059	5.89
2	A	3065	3047	23.52
3	A	3049	3032	21.71
4	A	3039	3021	36.76
5	A	2968	2951	13.37
6	A	2967	2950	47.83
7	A	2961	2944	24.52
8	A	1438	1430	7.76
9	A	1422	1413	8.25
10	A	1406	1398	3.20
11	A	1399	1391	8.23
12	A	1355	1347	2.84
13	A	1328	1320	7.44
14	A	1272	1264	2.21
15	A	1202	1195	1.49
16	A	1138	1131	46.95
17	A	1002	996	2.48
18	A	921	916	7.32
19	A	912	907	1.21
20	A	802	797	0.25
21	A	707	703	0.69
22	A	561	558	3.60
23	A	410	407	0.06
24	A	349	347	0.73
25	A	306	304	0.00
26	A	268	267	0.05
27	A	210	209	0.35
28	A	3064	3046	11.73
29	A	3060	3042	15.86
30	A	3057	3040	9.56
31	A	3035	3017	2.59
32	A	2958	2941	20.36
33	A	1424	1415	2.46
34	A	1403	1395	1.97
35	A	1395	1386	2.66
36	A	1381	1373	4.36
37	A	1328	1320	8.83
38	A	1198	1191	5.46
39	A	997	991	0.13
40	A	922	917	2.75
41	A	920	915	0.66
42	A	903	898	0.31
43	A	388	386	0.44
44	A	294	292	0.78
45	A	265	264	0.18
46	A	221	220	0.04
47	A	158	157	0.99
48	A	44	44	1.42

Unscaled Zero Point Vibrational Energy (zpe) 33973.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33776.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVDZ

A	B	C
0.12332	0.06955	0.06410

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.701	-1.060	0.000
C2	-0.024	0.691	0.000
C3	-1.287	1.568	0.000
C4	0.804	-2.092	0.000
H5	0.445	-3.140	0.000
H6	-0.999	2.641	0.000
C7	0.804	0.951	1.266
C8	0.804	0.951	-1.266
H9	1.421	-1.935	0.908
H10	1.421	-1.935	-0.908
H11	0.207	0.761	-2.179
H12	0.207	0.761	2.179
H13	1.147	2.008	1.285
H14	1.147	2.008	-1.285
H15	1.710	0.313	1.305
H16	1.710	0.313	-1.305
H17	-1.908	1.378	-0.898
H18	-1.908	1.378	0.898

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8773	2.6930	1.8251	2.3747	3.7127	2.8126	2.8126	2.4678	2.4678	2.9818	2.9818	3.8055	3.8055	3.0661	3.0661	2.8654	2.8654
C2	1.8773		1.5373	2.9043	3.8597	2.1795	1.5349	1.5349	3.1318	3.1318	2.1927	2.1927	2.1817	2.1817	2.2034	2.2034	2.1970	2.1970
C3	2.6930	1.5373		4.2160	5.0168	1.1101	2.5211	2.5211	4.5197	4.5197	2.7629	2.7629	2.7875	2.7875	3.5017	3.5017	1.1086	1.1086
C4	1.8251	2.9043	4.2160		1.1073	5.0649	3.2958	3.2958	1.1085	1.1085	3.6398	3.6398	4.3110	4.3110	2.8824	2.8824	4.4955	4.4955
H5	2.3747	3.8597	5.0168	1.1073		5.9582	4.2970	4.2970	1.7965	1.7965	4.4749	4.4749	5.3523	5.3523	3.9018	3.9018	5.1730	5.1730
H6	3.7127	2.1795	1.1101	5.0649	5.9582		2.7766	2.7766	5.2549	5.2549	3.1204	3.1204	2.5805	2.5805	3.8029	3.8029	1.7961	1.7961
C7	2.8126	1.5349	2.5211	3.2958	4.2970	2.7766		2.5310	2.9724	3.6647	3.5012	1.1077	1.1118	2.7826	1.1088	2.7990	3.4959	2.7702
C8	2.8126	1.5349	2.5211	3.2958	4.2970	2.7766	2.5310		3.6647	2.9724	1.1077	3.5012	2.7826	1.1118	2.7990	1.1088	2.7702	3.4959
H9	2.4678	3.1318	4.5197	1.1085	1.7965	5.2549	2.9724	3.6647		1.8154	4.2743	3.2183	3.9705	4.5201	2.3008	3.1672	5.0318	4.6965
H10	2.4678	3.1318	4.5197	1.1085	1.7965	5.2549	3.6647	2.9724	1.8154		3.2183	4.2743	4.5201	3.9705	3.1672	2.3008	4.6965	5.0318
H11	2.9818	2.1927	2.7629	3.6398	4.4749	3.1204	3.5012	1.1077	4.2743	3.2183		4.3585	3.8002	1.7992	3.8207	1.7957	2.5488	3.7851
H12	2.9818	2.1927	2.7629	3.6398	4.4749	3.1204	1.1077	3.5012	3.2183	4.2743	4.3585		1.7992	3.8002	1.7957	3.8207	3.7851	2.5488
H13	3.8055	2.1817	2.7875	4.3110	5.3523	2.5805	1.1118	2.7826	3.9705	4.5201	3.8002	1.7992		2.5707	1.7865	3.1464	3.8078	3.1433
H14	3.8055	2.1817	2.7875	4.3110	5.3523	2.5805	2.7826	1.1118	4.5201	3.9705	1.7992	3.8002	2.5707		3.1464	1.7865	3.1433	3.8078
H15	3.0661	2.2034	3.5017	2.8824	3.9018	3.8029	1.1088	2.7990	2.3008	3.1672	3.8207	1.7957	1.7865	3.1464		2.6095	4.3682	3.7937
H16	3.0661	2.2034	3.5017	2.8824	3.9018	3.8029	2.7990	1.1088	3.1672	2.3008	1.7957	3.8207	3.1464	1.7865	2.6095		3.7937	4.3682
H17	2.8654	2.1970	1.1086	4.4955	5.1730	1.7961	3.4959	2.7702	5.0318	4.6965	2.5488	3.7851	3.8078	3.1433	4.3682	3.7937		1.7967
H18	2.8654	2.1970	1.1086	4.4955	5.1730	1.7961	2.7702	3.4959	4.6965	5.0318	3.7851	2.5488	3.1433	3.8078	3.7937	4.3682	1.7967

picture of Propane, 2-methyl-2-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	103.682	S1	C2	C7	110.631
S1	C2	C8	110.631	S1	C4	H5	105.528
S1	C4	H9	112.223	S1	C4	H10	112.223
C2	S1	C4	103.329	C2	C3	H6	109.777
C2	C3	H17	111.239	C2	C3	H18	111.239
C2	C7	H12	111.111	C2	C7	H13	110.009
C2	C7	H15	111.906	C2	C8	H11	111.111
C2	C8	H14	110.009	C2	C8	H16	111.906
C3	C2	C7	110.296	C3	C2	C8	110.296
H5	C4	H9	108.344	H5	C4	H10	108.344
H6	C3	H17	108.105	H6	C3	H18	108.105
C7	C2	C8	111.076	H9	C4	H10	109.945
H11	C8	H14	108.316	H11	C8	H16	108.218
H12	C7	H13	108.316	H12	C7	H15	108.218
H13	C7	H15	107.129	H14	C8	H16	107.129
H17	C3	H18	108.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	-0.047
2	C	-0.398
3	C	0.032
4	C	-0.162
5	H	0.070
6	H	0.030
7	C	0.045
8	C	0.045
9	H	0.067
10	H	0.067
11	H	0.034
12	H	0.034
13	H	0.028
14	H	0.028
15	H	0.026
16	H	0.026
17	H	0.037
18	H	0.037

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.330	0.600	0.000	1.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.908	-2.379	0.000
y	-2.379	-44.808	0.000
z	0.000	0.000	-48.243

Traceless
	x	y	z
x	-1.382	-2.379	0.000
y	-2.379	3.267	0.000
z	0.000	0.000	-1.884

Polar
3z²-r²	-3.769
x²-y²	-3.099
xy	-2.379
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.007	-0.571	0.000
y	-0.571	13.423	0.000
z	0.000	0.000	9.863

<r²> (average value of r²) Å²

<r²>	228.821
(<r²>)^1/2	15.127

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: PBEPBE/cc-pVDZ

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)