CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-594.835848
Energy at 298.15K
HF Energy	-593.923915
Nuclear repulsion energy	326.096534

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3033	7.70
2	A	3177	3011	27.86
3	A	3160	2996	35.91
4	A	3154	2990	27.27
5	A	3098	2936	23.06
6	A	3073	2913	30.15
7	A	3068	2909	20.54
8	A	1535	1455	9.90
9	A	1522	1443	11.95
10	A	1509	1430	4.92
11	A	1501	1423	1.80
12	A	1452	1377	3.38
13	A	1419	1345	7.42
14	A	1389	1316	3.20
15	A	1276	1209	0.22
16	A	1229	1165	31.92
17	A	1073	1017	2.79
18	A	992	940	5.90
19	A	970	919	0.49
20	A	853	809	0.24
21	A	748	709	0.41
22	A	610	578	2.52
23	A	423	401	0.12
24	A	372	353	0.12
25	A	330	313	0.03
26	A	286	271	0.00
27	A	230	218	0.44
28	A	3200	3034	9.85
29	A	3175	3009	17.57
30	A	3170	3005	9.43
31	A	3151	2987	2.21
32	A	3066	2907	19.11
33	A	1522	1443	3.86
34	A	1502	1424	2.82
35	A	1490	1413	1.28
36	A	1477	1400	5.86
37	A	1418	1344	9.15
38	A	1271	1204	2.03
39	A	1064	1009	0.08
40	A	996	944	2.22
41	A	985	934	0.00
42	A	960	910	0.00
43	A	405	384	0.52
44	A	315	299	0.35
45	A	284	269	0.20
46	A	223	211	0.25
47	A	163	154	0.65
48	A	34i	33i	1.70

Unscaled Zero Point Vibrational Energy (zpe) 35724.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 33863.6 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/TZVP

A	B	C
0.12593	0.07141	0.06567

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.485	-0.938	0.000
C2	-0.098	0.523	0.000
C3	-1.381	1.362	0.000
C4	0.726	-1.837	0.000
H5	0.402	-2.877	0.000
H6	-1.130	2.421	0.000
C7	0.726	0.876	1.252
C8	0.726	0.876	-1.252
H9	1.342	-1.671	0.887
H10	1.342	-1.671	-0.887
H11	0.144	0.644	-2.145
H12	0.144	0.644	2.145
H13	0.978	1.938	1.242
H14	0.978	1.938	-1.242
H15	1.648	0.298	1.273
H16	1.648	0.298	-1.273
H17	-1.967	1.126	-0.890
H18	-1.967	1.126	0.890

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.5114	2.4682	1.5087	2.1320	3.4204	2.5160	2.5160	2.1599	2.1599	2.7385	2.7385	3.4582	3.4582	2.7753	2.7753	2.6922	2.6922
C2	1.5114		1.5329	2.4995	3.4360	2.1606	1.5405	1.5405	2.7705	2.7705	2.1618	2.1618	2.1692	2.1692	2.1727	2.1727	2.1559	2.1559
C3	2.4682	1.5329		3.8305	4.5982	1.0884	2.4989	2.4989	4.1717	4.1717	2.7279	2.7279	2.7280	2.7280	3.4536	3.4536	1.0913	1.0913
C4	1.5087	2.4995	3.8305		1.0892	4.6449	2.9884	2.9884	1.0925	1.0925	3.3306	3.3306	3.9821	3.9821	2.6514	2.6514	4.1017	4.1017
H5	2.1320	3.4360	4.5982	1.0892		5.5147	3.9698	3.9698	1.7673	1.7673	4.1305	4.1305	5.0057	5.0057	3.6407	3.6407	4.7355	4.7355
H6	3.4204	2.1606	1.0884	4.6449	5.5147		2.7202	2.7202	4.8627	4.8627	3.0629	3.0629	2.4944	2.4944	3.7208	3.7208	1.7802	1.7802
C7	2.5160	1.5405	2.4989	2.9884	3.9698	2.7202		2.5043	2.6466	3.3833	3.4544	1.0910	1.0910	2.7227	1.0882	2.7497	3.4503	2.7289
C8	2.5160	1.5405	2.4989	2.9884	3.9698	2.7202	2.5043		3.3833	2.6466	1.0910	3.4544	2.7227	1.0910	2.7497	1.0882	2.7289	3.4503
H9	2.1599	2.7705	4.1717	1.0925	1.7673	4.8627	2.6466	3.3833		1.7739	3.9985	2.8945	3.6451	4.2065	2.0304	2.9393	4.6833	4.3331
H10	2.1599	2.7705	4.1717	1.0925	1.7673	4.8627	3.3833	2.6466	1.7739		2.8945	3.9985	4.2065	3.6451	2.9393	2.0304	4.3331	4.6833
H11	2.7385	2.1618	2.7279	3.3306	4.1305	3.0629	3.4544	1.0910	3.9985	2.8945		4.2896	3.7208	1.7848	3.7502	1.7724	2.5025	3.7281
H12	2.7385	2.1618	2.7279	3.3306	4.1305	3.0629	1.0910	3.4544	2.8945	3.9985	4.2896		1.7848	3.7208	1.7724	3.7502	3.7281	2.5025
H13	3.4582	2.1692	2.7280	3.9821	5.0057	2.4944	1.0910	2.7227	3.6451	4.2065	3.7208	1.7848		2.4848	1.7715	3.0765	3.7256	3.0753
H14	3.4582	2.1692	2.7280	3.9821	5.0057	2.4944	2.7227	1.0910	4.2065	3.6451	1.7848	3.7208	2.4848		3.0765	1.7715	3.0753	3.7256
H15	2.7753	2.1727	3.4536	2.6514	3.6407	3.7208	1.0882	2.7497	2.0304	2.9393	3.7502	1.7724	1.7715	3.0765		2.5463	4.2933	3.7282
H16	2.7753	2.1727	3.4536	2.6514	3.6407	3.7208	2.7497	1.0882	2.9393	2.0304	1.7724	3.7502	3.0765	1.7715	2.5463		3.7282	4.2933
H17	2.6922	2.1559	1.0913	4.1017	4.7355	1.7802	3.4503	2.7289	4.6833	4.3331	2.5025	3.7281	3.7256	3.0753	4.2933	3.7282		1.7801
H18	2.6922	2.1559	1.0913	4.1017	4.7355	1.7802	2.7289	3.4503	4.3331	4.6833	3.7281	2.5025	3.0753	3.7256	3.7282	4.2933	1.7801

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	108.340	S1	C2	C7	111.052
S1	C2	C8	111.052	S1	C4	H5	109.235
S1	C4	H9	111.264	S1	C4	H10	111.264
C2	S1	C4	111.709	C2	C3	H6	109.859
C2	C3	H17	109.327	C2	C3	H18	109.327
C2	C7	H12	109.289	C2	C7	H13	109.865
C2	C7	H15	110.305	C2	C8	H11	109.289
C2	C8	H14	109.865	C2	C8	H16	110.305
C3	C2	C7	108.798	C3	C2	C8	108.798
H5	C4	H9	108.207	H5	C4	H10	108.207
H6	C3	H17	109.512	H6	C3	H18	109.512
C7	C2	C8	108.748	H9	C4	H10	108.565
H11	C8	H14	109.761	H11	C8	H16	108.848
H12	C7	H13	109.761	H12	C7	H15	108.848
H13	C7	H15	108.755	H14	C8	H16	108.755
H17	C3	H18	109.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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