CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-595.725197
Energy at 298.15K	-595.737559
Nuclear repulsion energy	315.278272

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3075	9.91
2	A	3059	3036	34.57
3	A	3036	3013	38.91
4	A	3027	3004	39.84
5	A	2997	2974	25.33
6	A	2967	2944	47.83
7	A	2957	2935	35.55
8	A	1522	1511	9.47
9	A	1507	1496	8.96
10	A	1497	1486	2.41
11	A	1485	1474	10.57
12	A	1433	1422	1.75
13	A	1409	1399	8.50
14	A	1342	1332	3.45
15	A	1231	1222	4.29
16	A	1179	1170	65.16
17	A	1042	1034	2.32
18	A	963	956	11.86
19	A	926	918	0.76
20	A	772	767	1.50
21	A	630	626	1.51
22	A	512	508	8.43
23	A	407	404	0.01
24	A	345	343	2.43
25	A	299	296	0.21
26	A	268	266	0.00
27	A	197	195	0.39
28	A	3091	3068	20.41
29	A	3060	3036	41.04
30	A	3054	3031	0.02
31	A	3022	2999	4.72
32	A	2952	2930	19.22
33	A	1509	1497	3.09
34	A	1496	1485	1.02
35	A	1486	1475	3.10
36	A	1474	1463	7.75
37	A	1407	1397	7.69
38	A	1229	1219	8.62
39	A	1036	1028	0.00
40	A	976	968	0.12
41	A	951	944	5.73
42	A	920	913	0.10
43	A	395	392	0.30
44	A	287	284	1.02
45	A	264	262	0.06
46	A	227	225	0.00
47	A	142	140	1.09
48	A	41	41	2.02

Unscaled Zero Point Vibrational Energy (zpe) 34563.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 34300.5 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 BLYP/6-31G

A	B	C
0.11936	0.06571	0.06031

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.763	-1.081	0.000
C2	0.000	0.745	0.000
C3	-1.252	1.659	0.000
C4	0.790	-2.194	0.000
H5	0.404	-3.223	0.000
H6	-0.935	2.718	0.000
C7	0.843	0.957	1.280
C8	0.843	0.957	-1.280
H9	1.393	-2.029	0.904
H10	1.393	-2.029	-0.904
H11	0.238	0.788	-2.185
H12	0.238	0.788	2.185
H13	1.225	1.996	1.307
H14	1.225	1.996	-1.307
H15	1.715	0.284	1.314
H16	1.715	0.284	-1.314
H17	-1.873	1.486	-0.894
H18	-1.873	1.486	0.894

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9792	2.7828	1.9107	2.4396	3.8027	2.8931	2.8931	2.5230	2.5230	3.0448	3.0448	3.8889	3.8889	3.1191	3.1191	2.9360	2.9360
C2	1.9792		1.5496	3.0436	3.9891	2.1830	1.5471	1.5471	3.2336	3.2336	2.1987	2.1987	2.1842	2.1842	2.2094	2.2094	2.2034	2.2034
C3	2.7828	1.5496		4.3603	5.1551	1.1056	2.5529	2.5529	4.6275	4.6275	2.7845	2.7845	2.8204	2.8204	3.5243	3.5243	1.1023	1.1023
C4	1.9107	3.0436	4.3603		1.0992	5.2060	3.4017	3.4017	1.0991	1.0991	3.7381	3.7381	4.4101	4.4101	2.9530	2.9530	4.6294	4.6294
H5	2.4396	3.9891	5.1551	1.0992		6.0902	4.3940	4.3940	1.7947	1.7947	4.5710	4.5710	5.4422	5.4422	3.9676	3.9676	5.3066	5.3066
H6	3.8027	2.1830	1.1056	5.2060	6.0902		2.8105	2.8105	5.3641	5.3641	3.1427	3.1427	2.6256	2.6256	3.8310	3.8310	1.7878	1.7878
C7	2.8931	1.5471	2.5529	3.4017	4.3940	2.8105		2.5604	3.0599	3.7406	3.5220	1.1016	1.1069	2.8136	1.1029	2.8187	3.5186	2.7929
C8	2.8931	1.5471	2.5529	3.4017	4.3940	2.8105	2.5604		3.7406	3.0599	1.1016	3.5220	2.8136	1.1069	2.8187	1.1029	2.7929	3.5186
H9	2.5230	3.2336	4.6275	1.0991	1.7947	5.3641	3.0599	3.7406		1.8079	4.3377	3.3036	4.0485	4.5951	2.3707	3.2204	5.1241	4.7981
H10	2.5230	3.2336	4.6275	1.0991	1.7947	5.3641	3.7406	3.0599	1.8079		3.3036	4.3377	4.5951	4.0485	3.2204	2.3707	4.7981	5.1241
H11	3.0448	2.1987	2.7845	3.7381	4.5710	3.1427	3.5220	1.1016	4.3377	3.3036		4.3708	3.8244	1.7901	3.8317	1.7878	2.5706	3.7983
H12	3.0448	2.1987	2.7845	3.7381	4.5710	3.1427	1.1016	3.5220	3.3036	4.3377	4.3708		1.7901	3.8244	1.7878	3.8317	3.7983	2.5706
H13	3.8889	2.1842	2.8204	4.4101	5.4422	2.6256	1.1069	2.8136	4.0485	4.5951	3.8244	1.7901		2.6132	1.7811	3.1685	3.8338	3.1659
H14	3.8889	2.1842	2.8204	4.4101	5.4422	2.6256	2.8136	1.1069	4.5951	4.0485	1.7901	3.8244	2.6132		3.1685	1.7811	3.1659	3.8338
H15	3.1191	2.2094	3.5243	2.9530	3.9676	3.8310	1.1029	2.8187	2.3707	3.2204	3.8317	1.7878	1.7811	3.1685		2.6279	4.3812	3.8070
H16	3.1191	2.2094	3.5243	2.9530	3.9676	3.8310	2.8187	1.1029	3.2204	2.3707	1.7878	3.8317	3.1685	1.7811	2.6279		3.8070	4.3812
H17	2.9360	2.2034	1.1023	4.6294	5.3066	1.7878	3.5186	2.7929	5.1241	4.7981	2.5706	3.7983	3.8338	3.1659	4.3812	3.8070		1.7889
H18	2.9360	2.2034	1.1023	4.6294	5.3066	1.7878	2.7929	3.5186	4.7981	5.1241	3.7983	2.5706	3.1659	3.8338	3.8070	4.3812	1.7889

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	103.438	S1	C2	C7	109.650
S1	C2	C8	109.650	S1	C4	H5	105.077
S1	C4	H9	111.021	S1	C4	H10	111.021
C2	S1	C4	102.955	C2	C3	H6	109.464
C2	C3	H17	111.258	C2	C3	H18	111.258
C2	C7	H12	111.105	C2	C7	H13	109.650
C2	C7	H15	111.872	C2	C8	H11	111.105
C2	C8	H14	109.650	C2	C8	H16	111.872
C3	C2	C7	111.053	C3	C2	C8	111.053
H5	C4	H9	109.452	H5	C4	H10	109.452
H6	C3	H17	108.142	H6	C3	H18	108.142
C7	C2	C8	111.678	H9	C4	H10	110.657
H11	C8	H14	108.295	H11	C8	H16	108.377
H12	C7	H13	108.295	H12	C7	H15	108.377
H13	C7	H15	107.405	H14	C8	H16	107.405
H17	C3	H18	108.473

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	S	0.124
2	C	-0.124
3	C	-0.356
4	C	-0.573
5	H	0.163
6	H	0.120
7	C	-0.348
8	C	-0.348
9	H	0.157
10	H	0.157
11	H	0.136
12	H	0.136
13	H	0.119
14	H	0.119
15	H	0.122
16	H	0.122
17	H	0.136
18	H	0.136

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

	x	y	z	Total
	1.769	0.885	0.000	1.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.339	-3.056	0.000
y	-3.056	-44.687	0.000
z	0.000	0.000	-48.227

Traceless
	x	y	z
x	-1.882	-3.056	0.000
y	-3.056	3.596	0.000
z	0.000	0.000	-1.714

Polar
3z²-r²	-3.427
x²-y²	-3.652
xy	-3.056
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	238.843
(<r²>)^1/2	15.455

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

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