CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-594.249705
Energy at 298.15K	-594.262415
HF Energy	-593.723248
Nuclear repulsion energy	318.383715

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3059	7.79
2	A	3155	3019	30.27
3	A	3136	3000	44.79
4	A	3129	2994	29.46
5	A	3094	2960	19.40
6	A	3051	2919	32.96
7	A	3047	2916	22.76
8	A	1582	1514	12.05
9	A	1571	1503	11.21
10	A	1560	1493	2.39
11	A	1550	1483	7.62
12	A	1497	1433	2.73
13	A	1471	1408	10.78
14	A	1426	1364	3.06
15	A	1298	1242	1.16
16	A	1255	1201	43.72
17	A	1093	1046	2.93
18	A	1015	971	11.11
19	A	977	935	0.83
20	A	825	789	0.60
21	A	681	652	0.78
22	A	562	538	4.63
23	A	423	405	0.06
24	A	369	353	0.66
25	A	319	305	0.07
26	A	271	259	0.00
27	A	214	205	0.48
28	A	3203	3064	13.95
29	A	3154	3017	30.08
30	A	3149	3013	2.08
31	A	3125	2990	2.19
32	A	3045	2914	17.52
33	A	1571	1504	3.45
34	A	1559	1492	1.04
35	A	1550	1483	2.34
36	A	1533	1467	10.15
37	A	1470	1407	10.01
38	A	1298	1242	4.27
39	A	1085	1038	0.01
40	A	1019	975	0.52
41	A	1009	966	3.68
42	A	973	931	0.28
43	A	411	393	0.32
44	A	305	292	0.75
45	A	270	258	0.05
46	A	230	220	0.03
47	A	158	151	1.02
48	A	36	34	2.11

Unscaled Zero Point Vibrational Energy (zpe) 35960.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 34407.4 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 MP2/6-31G

A	B	C
0.12096	0.06748	0.06190

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.765	-1.057	0.000
C2	0.000	0.720	0.000
C3	-1.232	1.652	0.000
C4	0.773	-2.162	0.000
H5	0.394	-3.190	0.000
H6	-0.894	2.700	0.000
C7	0.843	0.933	1.273
C8	0.843	0.933	-1.273
H9	1.374	-1.999	0.899
H10	1.374	-1.999	-0.899
H11	0.239	0.756	-2.173
H12	0.239	0.756	2.173
H13	1.215	1.970	1.296
H14	1.215	1.970	-1.296
H15	1.713	0.262	1.298
H16	1.713	0.262	-1.298
H17	-1.851	1.485	-0.892
H18	-1.851	1.485	0.892

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9354	2.7492	1.8939	2.4270	3.7594	2.8580	2.8580	2.5042	2.5042	3.0029	3.0029	3.8425	3.8425	3.0937	3.0937	2.9047	2.9047
C2	1.9354		1.5445	2.9843	3.9297	2.1720	1.5415	1.5415	3.1764	3.1764	2.1863	2.1863	2.1719	2.1719	2.1978	2.1978	2.1923	2.1923
C3	2.7492	1.5445		4.3089	5.1073	1.1010	2.5383	2.5383	4.5746	4.5746	2.7730	2.7730	2.7871	2.7871	3.5058	3.5058	1.0987	1.0987
C4	1.8939	2.9843	4.3089		1.0951	5.1398	3.3473	3.3473	1.0940	1.0940	3.6768	3.6768	4.3529	4.3529	2.9065	2.9065	4.5805	4.5805
H5	2.4270	3.9297	5.1073	1.0951		6.0286	4.3378	4.3378	1.7853	1.7853	4.5066	4.5066	5.3826	5.3826	3.9169	3.9169	5.2617	5.2617
H6	3.7594	2.1720	1.1010	5.1398	6.0286		2.7857	2.7857	5.2942	5.2942	3.1283	3.1283	2.5808	2.5808	3.7980	3.7980	1.7854	1.7854
C7	2.8580	1.5415	2.5383	3.3473	4.3378	2.7857		2.5459	3.0025	3.6871	3.5028	1.0980	1.1018	2.7952	1.0990	2.7958	3.5000	2.7760
C8	2.8580	1.5415	2.5383	3.3473	4.3378	2.7857	2.5459		3.6871	3.0025	1.0980	3.5028	2.7952	1.1018	2.7958	1.0990	2.7760	3.5000
H9	2.5042	3.1764	4.5746	1.0940	1.7853	5.2942	3.0025	3.6871		1.7988	4.2792	3.2395	3.9914	4.5380	2.3209	3.1712	5.0739	4.7470
H10	2.5042	3.1764	4.5746	1.0940	1.7853	5.2942	3.6871	3.0025	1.7988		3.2395	4.2792	4.5380	3.9914	3.1712	2.3209	4.7470	5.0739
H11	3.0029	2.1863	2.7730	3.6768	4.5066	3.1283	3.5028	1.0980	4.2792	3.2395		4.3457	3.8025	1.7875	3.8030	1.7837	2.5575	3.7810
H12	3.0029	2.1863	2.7730	3.6768	4.5066	3.1283	1.0980	3.5028	3.2395	4.2792	4.3457		1.7875	3.8025	1.7837	3.8030	3.7810	2.5575
H13	3.8425	2.1719	2.7871	4.3529	5.3826	2.5808	1.1018	2.7952	3.9914	4.5380	3.8025	1.7875		2.5920	1.7786	3.1452	3.7978	3.1301
H14	3.8425	2.1719	2.7871	4.3529	5.3826	2.5808	2.7952	1.1018	4.5380	3.9914	1.7875	3.8025	2.5920		3.1452	1.7786	3.1301	3.7978
H15	3.0937	2.1978	3.5058	2.9065	3.9169	3.7980	1.0990	2.7958	2.3209	3.1712	3.8030	1.7837	1.7786	3.1452		2.5959	4.3584	3.7898
H16	3.0937	2.1978	3.5058	2.9065	3.9169	3.7980	2.7958	1.0990	3.1712	2.3209	1.7837	3.8030	3.1452	1.7786	2.5959		3.7898	4.3584
H17	2.9047	2.1923	1.0987	4.5805	5.2617	1.7854	3.5000	2.7760	5.0739	4.7470	2.5575	3.7810	3.7978	3.1301	4.3584	3.7898		1.7846
H18	2.9047	2.1923	1.0987	4.5805	5.2617	1.7854	2.7760	3.5000	4.7470	5.0739	3.7810	2.5575	3.1301	3.7978	3.7898	4.3584	1.7846

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	103.807	S1	C2	C7	110.052
S1	C2	C8	110.052	S1	C4	H5	105.438
S1	C4	H9	111.041	S1	C4	H10	111.041
C2	S1	C4	102.393	C2	C3	H6	109.225
C2	C3	H17	110.948	C2	C3	H18	110.948
C2	C7	H12	110.722	C2	C7	H13	109.368
C2	C7	H15	111.582	C2	C8	H11	110.722
C2	C8	H14	109.368	C2	C8	H16	111.582
C3	C2	C7	110.675	C3	C2	C8	110.675
H5	C4	H9	109.284	H5	C4	H10	109.284
H6	C3	H17	108.519	H6	C3	H18	108.519
C7	C2	C8	111.333	H9	C4	H10	110.603
H11	C8	H14	108.688	H11	C8	H16	108.559
H12	C7	H13	108.688	H12	C7	H15	108.559
H13	C7	H15	107.835	H14	C8	H16	107.835
H17	C3	H18	108.615

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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 C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: MP2/6-31G

States and conformations

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