CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-589.208193
Energy at 298.15K	-589.220508
Nuclear repulsion energy	320.924472

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3108	3.42
2	A	3476	3102	2.76
3	A	3471	3097	3.06
4	A	3464	3092	0.91
5	A	3307	2951	2.68
6	A	3306	2951	3.18
7	A	3285	2932	3.78
8	A	1698	1515	3.71
9	A	1694	1512	10.28
10	A	1688	1507	0.83
11	A	1681	1500	0.81
12	A	1589	1418	0.03
13	A	1565	1396	0.32
14	A	1544	1378	3.95
15	A	1349	1204	6.79
16	A	1333	1190	48.36
17	A	1134	1012	2.83
18	A	1070	955	8.31
19	A	1016	906	1.53
20	A	901	804	0.16
21	A	842	752	0.13
22	A	656	585	0.10
23	A	436	389	0.17
24	A	373	333	0.09
25	A	329	293	0.09
26	A	242	216	0.01
27	A	237	212	0.08
28	A	3481	3107	1.53
29	A	3478	3104	1.10
30	A	3469	3096	0.61
31	A	3444	3074	6.18
32	A	3306	2950	2.94
33	A	1695	1513	0.16
34	A	1684	1503	3.08
35	A	1679	1498	0.77
36	A	1676	1495	2.13
37	A	1563	1395	0.77
38	A	1340	1196	16.92
39	A	1124	1004	0.11
40	A	1060	946	0.75
41	A	1054	941	0.26
42	A	1009	900	0.42
43	A	405	361	0.10
44	A	307	274	0.38
45	A	248	221	0.13
46	A	219	195	0.08
47	A	167	149	0.57
48	A	51	45	0.41

Unscaled Zero Point Vibrational Energy (zpe) 38813.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 34636.8 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 B3LYP/STO-3G

A	B	C
0.12048	0.06949	0.06377

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.719	-1.077	0.000
C2	-0.036	0.652	0.000
C3	-1.295	1.588	0.000
C4	0.818	-2.060	0.000
H5	0.523	-3.121	0.000
H6	-0.983	2.644	0.000
C7	0.818	0.950	1.281
C8	0.818	0.950	-1.281
H9	1.440	-1.886	0.893
H10	1.440	-1.886	-0.893
H11	0.235	0.748	-2.192
H12	0.235	0.748	2.192
H13	1.125	2.008	1.291
H14	1.125	2.008	-1.291
H15	1.728	0.332	1.305
H16	1.728	0.332	-1.305
H17	-1.913	1.408	-0.893
H18	-1.913	1.408	0.893

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8589	2.7260	1.8252	2.3920	3.7296	2.8480	2.8480	2.4726	2.4726	3.0078	3.0078	3.8187	3.8187	3.1111	3.1111	2.8975	2.8975
C2	1.8589		1.5684	2.8440	3.8141	2.2052	1.5683	1.5683	3.0687	3.0687	2.2111	2.2111	2.2031	2.2031	2.2180	2.2180	2.2115	2.2115
C3	2.7260	1.5684		4.2160	5.0473	1.1009	2.5521	2.5521	4.5102	4.5102	2.8019	2.8019	2.7750	2.7750	3.5243	3.5243	1.1009	1.1009
C4	1.8252	2.8440	4.2160		1.1005	5.0372	3.2715	3.2715	1.1019	1.1019	3.6105	3.6105	4.2792	4.2792	2.8734	2.8734	4.5039	4.5039
H5	2.3920	3.8141	5.0473	1.1005		5.9579	4.2775	4.2775	1.7783	1.7783	4.4563	4.4563	5.3226	5.3226	3.8830	3.8830	5.2192	5.2192
H6	3.7296	2.2052	1.1009	5.0372	5.9579		2.7849	2.7849	5.2139	5.2139	3.1435	3.1435	2.5529	2.5529	3.7947	3.7947	1.7857	1.7857
C7	2.8480	1.5683	2.5521	3.2715	4.2775	2.7849		2.5620	2.9288	3.6267	3.5277	1.1007	1.1015	2.7983	1.1002	2.8105	3.5207	2.7962
C8	2.8480	1.5683	2.5521	3.2715	4.2775	2.7849	2.5620		3.6267	2.9288	1.1007	3.5277	2.7983	1.1015	2.8105	1.1002	2.7962	3.5207
H9	2.4726	3.0687	4.5102	1.1019	1.7783	5.2139	2.9288	3.6267		1.7857	4.2319	3.1748	3.9265	4.4754	2.2743	3.1359	5.0278	4.6999
H10	2.4726	3.0687	4.5102	1.1019	1.7783	5.2139	3.6267	2.9288	1.7857		3.1748	4.2319	4.4754	3.9265	3.1359	2.2743	4.6999	5.0278
H11	3.0078	2.2111	2.8019	3.6105	4.4563	3.1435	3.5277	1.1007	4.2319	3.1748		4.3846	3.8098	1.7862	3.8259	1.7863	2.5951	3.8167
H12	3.0078	2.2111	2.8019	3.6105	4.4563	3.1435	1.1007	3.5277	3.1748	4.2319	4.3846		1.7862	3.8098	1.7863	3.8259	3.8167	2.5951
H13	3.8187	2.2031	2.7750	4.2792	5.3226	2.5529	1.1015	2.7983	3.9265	4.4754	3.8098	1.7862		2.5827	1.7809	3.1487	3.7896	3.1221
H14	3.8187	2.2031	2.7750	4.2792	5.3226	2.5529	2.7983	1.1015	4.4754	3.9265	1.7862	3.8098	2.5827		3.1487	1.7809	3.1221	3.7896
H15	3.1111	2.2180	3.5243	2.8734	3.8830	3.7947	1.1002	2.8105	2.2743	3.1359	3.8259	1.7863	1.7809	3.1487		2.6106	4.3873	3.8190
H16	3.1111	2.2180	3.5243	2.8734	3.8830	3.7947	2.8105	1.1002	3.1359	2.2743	1.7863	3.8259	3.1487	1.7809	2.6106		3.8190	4.3873
H17	2.8975	2.2115	1.1009	4.5039	5.2192	1.7857	3.5207	2.7962	5.0278	4.6999	2.5951	3.8167	3.7896	3.1221	4.3873	3.8190		1.7864
H18	2.8975	2.2115	1.1009	4.5039	5.2192	1.7857	2.7962	3.5207	4.6999	5.0278	3.8167	2.5951	3.1221	3.7896	3.8190	4.3873	1.7864

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	105.065	S1	C2	C7	112.130
S1	C2	C8	112.130	S1	C4	H5	107.073
S1	C4	H9	112.944	S1	C4	H10	112.944
C2	S1	C4	101.058	C2	C3	H6	110.179
C2	C3	H17	110.668	C2	C3	H18	110.668
C2	C7	H12	110.653	C2	C7	H13	109.984
C2	C7	H15	111.231	C2	C8	H11	110.653
C2	C8	H14	109.984	C2	C8	H16	111.231
C3	C2	C7	108.906	C3	C2	C8	108.906
H5	C4	H9	107.693	H5	C4	H10	107.693
H6	C3	H17	108.400	H6	C3	H18	108.400
C7	C2	C8	109.533	H9	C4	H10	108.238
H11	C8	H14	108.403	H11	C8	H16	108.510
H12	C7	H13	108.403	H12	C7	H15	108.510
H13	C7	H15	107.970	H14	C8	H16	107.970
H17	C3	H18	108.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.137
2	C	-0.040
3	C	-0.221
4	C	-0.308
5	H	0.080
6	H	0.072
7	C	-0.222
8	C	-0.222
9	H	0.073
10	H	0.073
11	H	0.073
12	H	0.073
13	H	0.071
14	H	0.071
15	H	0.070
16	H	0.070
17	H	0.074
18	H	0.074

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

	x	y	z	Total
	0.737	0.349	0.000	0.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.814	-1.137	0.000
y	-1.137	-42.310	0.000
z	0.000	0.000	-43.796

Traceless
	x	y	z
x	-0.761	-1.137	0.000
y	-1.137	1.495	0.000
z	0.000	0.000	-0.734

Polar
3z²-r²	-1.468
x²-y²	-1.504
xy	-1.137
xz	0.000
yz	0.000

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

	x	y	z
x	5.124	-0.355	0.000
y	-0.355	6.669	0.000
z	0.000	0.000	4.273

<r²> (average value of r²) Å²

<r²>	227.731
(<r²>)^1/2	15.091

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

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