CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-206.640786
Energy at 298.15K	-206.654180
HF Energy	-206.140716
Nuclear repulsion energy	229.070265

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3051	13.86
2	A	3130	3015	41.23
3	A	3116	3001	66.24
4	A	3108	2993	32.99
5	A	3049	2936	36.13
6	A	3014	2903	39.40
7	A	3011	2900	32.40
8	A	1550	1492	18.14
9	A	1538	1481	14.54
10	A	1527	1471	4.73
11	A	1518	1462	4.98
12	A	1469	1414	3.81
13	A	1442	1388	15.38
14	A	1412	1360	1.77
15	A	1270	1223	2.00
16	A	1232	1186	45.00
17	A	1076	1036	4.01
18	A	1007	970	10.14
19	A	960	924	0.98
20	A	816	786	0.24
21	A	675	650	0.13
22	A	558	538	2.77
23	A	416	400	0.07
24	A	367	353	0.56
25	A	315	303	0.01
26	A	261	252	0.04
27	A	218	210	0.59
28	A	3173	3056	26.46
29	A	3128	3013	46.80
30	A	3122	3007	2.80
31	A	3104	2990	3.66
32	A	3010	2898	28.59
33	A	1540	1483	4.16
34	A	1526	1470	2.07
35	A	1516	1460	3.18
36	A	1502	1446	9.03
37	A	1440	1387	13.63
38	A	1272	1225	8.00
39	A	1066	1027	0.01
40	A	1000	963	4.23
41	A	990	954	0.21
42	A	955	919	0.29
43	A	401	386	0.14
44	A	302	291	0.54
45	A	257	247	0.01
46	A	195	188	0.32
47	A	145	140	0.71

Unscaled Zero Point Vibrational Energy (zpe) 35431.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 34124.1 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/LANL2DZ

A	B	C
0.11939	0.06703	0.06151

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.297	-0.912	0.000
C2	0.000	0.515	0.000
C3	-0.854	1.821	0.000
C4	-0.187	-2.452	0.000
H5	-0.878	-3.310	0.000
H6	-0.179	2.697	0.000
C7	0.881	0.449	1.283
C8	0.881	0.449	-1.283
H9	0.439	-2.493	0.904
H10	0.439	-2.493	-0.904
H11	0.251	0.470	-2.190
H12	0.251	0.470	2.190
H13	1.567	1.319	1.305
H14	1.567	1.319	-1.305
H15	1.497	-0.469	1.306
H16	1.497	-0.469	-1.306
H17	-1.498	1.872	-0.897
H18	-1.498	1.872	0.897

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9282	2.7684	1.8981	2.4338	3.7787	2.8706	2.8706	2.5154	2.5154	3.0168	3.0168	3.8573	3.8573	3.1150	3.1150	2.9323	2.9323
C2	1.9282		1.5602	2.9732	3.9244	2.1896	1.5578	1.5578	3.1715	3.1715	2.2047	2.2047	2.1919	2.1919	2.2163	2.2163	2.2113	2.2113
C3	2.7684	1.5602		4.3247	5.1305	1.1069	2.5571	2.5571	4.5931	4.5931	2.8002	2.8002	2.7958	2.7958	3.5315	3.5315	1.1053	1.1053
C4	1.8981	2.9732	4.3247		1.1016	5.1497	3.3472	3.3472	1.1002	1.1002	3.6780	3.6780	4.3589	4.3589	2.9111	2.9111	4.6070	4.6070
H5	2.4338	3.9244	5.1305	1.1016		6.0478	4.3439	4.3439	1.7941	1.7941	4.5121	4.5121	5.3950	5.3950	3.9266	3.9266	5.2955	5.2955
H6	3.7787	2.1896	1.1069	5.1497	6.0478		2.7973	2.7973	5.3046	5.3046	3.1529	3.1529	2.5788	2.5788	3.8124	3.8124	1.7961	1.7961
C7	2.8706	1.5578	2.5571	3.3472	4.3439	2.7973		2.5661	2.9991	3.6925	3.5297	1.1046	1.1078	2.8155	1.1050	2.8146	3.5267	2.7988
C8	2.8706	1.5578	2.5571	3.3472	4.3439	2.7973	2.5661		3.6925	2.9991	1.1046	3.5297	2.8155	1.1078	2.8146	1.1050	2.7988	3.5267
H9	2.5154	3.1715	4.5931	1.1002	1.7941	5.3046	2.9991	3.6925		1.8082	4.2882	3.2356	3.9955	4.5481	2.3193	3.1782	5.1039	4.7755
H10	2.5154	3.1715	4.5931	1.1002	1.7941	5.3046	3.6925	2.9991	1.8082		3.2356	4.2882	4.5481	3.9955	3.1782	2.3193	4.7755	5.1039
H11	3.0168	2.2047	2.8002	3.6780	4.5121	3.1529	3.5297	1.1046	4.2882	3.2356		4.3799	3.8301	1.7983	3.8278	1.7930	2.5875	3.8149
H12	3.0168	2.2047	2.8002	3.6780	4.5121	3.1529	1.1046	3.5297	3.2356	4.2882	4.3799		1.7983	3.8301	1.7930	3.8278	3.8149	2.5875
H13	3.8573	2.1919	2.7958	4.3589	5.3950	2.5788	1.1078	2.8155	3.9955	4.5481	3.8301	1.7983		2.6109	1.7887	3.1650	3.8141	3.1406
H14	3.8573	2.1919	2.7958	4.3589	5.3950	2.5788	2.8155	1.1078	4.5481	3.9955	1.7983	3.8301	2.6109		3.1650	1.7887	3.1406	3.8141
H15	3.1150	2.2163	3.5315	2.9111	3.9266	3.8124	1.1050	2.8146	2.3193	3.1782	3.8278	1.7930	1.7887	3.1650		2.6113	4.3929	3.8226
H16	3.1150	2.2163	3.5315	2.9111	3.9266	3.8124	2.8146	1.1050	3.1782	2.3193	1.7930	3.8278	3.1650	1.7887	2.6113		3.8226	4.3929
H17	2.9323	2.2113	1.1053	4.6070	5.2955	1.7961	3.5267	2.7988	5.1039	4.7755	2.5875	3.8149	3.8141	3.1406	4.3929	3.8226		1.7943
H18	2.9323	2.2113	1.1053	4.6070	5.2955	1.7961	2.7988	3.5267	4.7755	5.1039	3.8149	2.5875	3.1406	3.8141	3.8226	4.3929	1.7943

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	104.554	S1	C2	C7	110.417
S1	C2	C8	110.417	S1	C4	H5	105.352
S1	C4	H9	111.251	S1	C4	H10	111.251
C2	S1	C4	101.977	C2	C3	H6	109.186
C2	C3	H17	110.966	C2	C3	H18	110.966
C2	C7	H12	110.657	C2	C7	H13	109.471
C2	C7	H15	111.542	C2	C8	H11	110.657
C2	C8	H14	109.471	C2	C8	H16	111.542
C3	C2	C7	110.192	C3	C2	C8	110.192
H5	C4	H9	109.148	H5	C4	H10	109.148
H6	C3	H17	108.567	H6	C3	H18	108.567
C7	C2	C8	110.894	H9	C4	H10	110.527
H11	C8	H14	108.744	H11	C8	H16	108.477
H12	C7	H13	108.744	H12	C7	H15	108.477
H13	C7	H15	107.866	H14	C8	H16	107.866
H17	C3	H18	108.523

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/LANL2DZ

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/LANL2DZ

States and conformations

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