CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-590.917798
Energy at 298.15K	-590.931102
Nuclear repulsion energy	324.840775

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2966	15.25
2	A	3275	2956	26.83
3	A	3262	2945	52.47
4	A	3254	2937	18.84
5	A	3216	2903	18.12
6	A	3202	2890	30.35
7	A	3195	2883	18.71
8	A	1688	1523	13.72
9	A	1676	1513	15.62
10	A	1662	1500	3.63
11	A	1657	1495	6.01
12	A	1594	1439	4.37
13	A	1568	1415	13.75
14	A	1536	1386	0.88
15	A	1349	1217	6.32
16	A	1338	1207	40.58
17	A	1171	1057	4.12
18	A	1097	990	11.66
19	A	1008	910	1.73
20	A	866	782	0.80
21	A	763	689	0.54
22	A	629	568	3.23
23	A	454	410	0.12
24	A	397	358	0.59
25	A	351	317	0.08
26	A	301	272	0.00
27	A	236	213	0.44
28	A	3297	2976	11.20
29	A	3273	2955	30.63
30	A	3267	2949	5.51
31	A	3250	2933	2.14
32	A	3193	2882	15.98
33	A	1676	1513	3.08
34	A	1661	1499	7.07
35	A	1654	1493	5.43
36	A	1646	1486	5.00
37	A	1568	1415	12.80
38	A	1346	1214	4.74
39	A	1160	1047	0.09
40	A	1091	984	1.26
41	A	1082	976	2.86
42	A	1007	909	0.67
43	A	434	392	0.12
44	A	336	304	0.58
45	A	303	274	0.10
46	A	265	239	0.05
47	A	185	167	1.29
48	A	63	57	2.11

Unscaled Zero Point Vibrational Energy (zpe) 37892.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34201.7 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 HF/3-21G*

A	B	C
0.12545	0.07010	0.06478

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.740	-1.018	0.000
C2	0.000	0.664	0.000
C3	-1.205	1.630	0.000
C4	0.695	-2.128	0.000
H5	0.299	-3.136	0.000
H6	-0.844	2.653	0.000
C7	0.846	0.911	1.262
C8	0.846	0.911	-1.262
H9	1.302	-2.000	0.885
H10	1.302	-2.000	-0.885
H11	0.255	0.747	-2.155
H12	0.255	0.747	2.155
H13	1.203	1.937	1.264
H14	1.203	1.937	-1.264
H15	1.710	0.258	1.293
H16	1.710	0.258	-1.293
H17	-1.819	1.481	-0.881
H18	-1.819	1.481	0.881

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8380	2.6889	1.8143	2.3588	3.6730	2.7981	2.7981	2.4325	2.4325	2.9580	2.9580	3.7553	3.7553	3.0505	3.0505	2.8609	2.8609
C2	1.8380		1.5444	2.8774	3.8116	2.1610	1.5389	1.5389	3.0942	3.0942	2.1714	2.1714	2.1593	2.1593	2.1819	2.1819	2.1797	2.1797
C3	2.6889	1.5444		4.2112	4.9976	1.0847	2.5127	2.5127	4.4993	4.4993	2.7488	2.7488	2.7362	2.7362	3.4713	3.4713	1.0838	1.0838
C4	1.8143	2.8774	4.2112		1.0827	5.0231	3.2941	3.2941	1.0806	1.0806	3.6195	3.6195	4.2868	4.2868	2.8980	2.8980	4.4856	4.4856
H5	2.3588	3.8116	4.9976	1.0827		5.9009	4.2741	4.2741	1.7548	1.7548	4.4406	4.4406	5.3049	5.3049	3.8967	3.8967	5.1551	5.1551
H6	3.6730	2.1610	1.0847	5.0231	5.9009		2.7356	2.7356	5.2000	5.2000	3.0802	3.0802	2.5101	2.5101	3.7325	3.7325	1.7605	1.7605
C7	2.7981	1.5389	2.5127	3.2941	4.2741	2.7356		2.5235	2.9704	3.6452	3.4710	1.0830	1.0858	2.7492	1.0834	2.7750	3.4661	2.7513
C8	2.7981	1.5389	2.5127	3.2941	4.2741	2.7356	2.5235		3.6452	2.9704	1.0830	3.4710	2.7492	1.0858	2.7750	1.0834	2.7513	3.4661
H9	2.4325	3.0942	4.4993	1.0806	1.7548	5.2000	2.9704	3.6452		1.7692	4.2281	3.2019	3.9558	4.4856	2.3309	3.1637	4.9972	4.6750
H10	2.4325	3.0942	4.4993	1.0806	1.7548	5.2000	3.6452	2.9704	1.7692		3.2019	4.2281	4.4856	3.9558	3.1637	2.3309	4.6750	4.9972
H11	2.9580	2.1714	2.7488	3.6195	4.4406	3.0802	3.4710	1.0830	4.2281	3.2019		4.3096	3.7417	1.7624	3.7740	1.7596	2.5427	3.7490
H12	2.9580	2.1714	2.7488	3.6195	4.4406	3.0802	1.0830	3.4710	3.2019	4.2281	4.3096		1.7624	3.7417	1.7596	3.7740	3.7490	2.5427
H13	3.7553	2.1593	2.7362	4.2868	5.3049	2.5101	1.0858	2.7492	3.9558	4.4856	3.7417	1.7624		2.5279	1.7533	3.1004	3.7329	3.0794
H14	3.7553	2.1593	2.7362	4.2868	5.3049	2.5101	2.7492	1.0858	4.4856	3.9558	1.7624	3.7417	2.5279		3.1004	1.7533	3.0794	3.7329
H15	3.0505	2.1819	3.4713	2.8980	3.8967	3.7325	1.0834	2.7750	2.3309	3.1637	3.7740	1.7596	1.7533	3.1004		2.5865	4.3211	3.7572
H16	3.0505	2.1819	3.4713	2.8980	3.8967	3.7325	2.7750	1.0834	3.1637	2.3309	1.7596	3.7740	3.1004	1.7533	2.5865		3.7572	4.3211
H17	2.8609	2.1797	1.0838	4.4856	5.1551	1.7605	3.4661	2.7513	4.9972	4.6750	2.5427	3.7490	3.7329	3.0794	4.3211	3.7572		1.7611
H18	2.8609	2.1797	1.0838	4.4856	5.1551	1.7605	2.7513	3.4661	4.6750	4.9972	3.7490	2.5427	3.0794	3.7329	3.7572	4.3211	1.7611

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	104.975	S1	C2	C7	111.607
S1	C2	C8	111.607	S1	C4	H5	106.261
S1	C4	H9	111.828	S1	C4	H10	111.828
C2	S1	C4	103.965	C2	C3	H6	109.316
C2	C3	H17	110.844	C2	C3	H18	110.844
C2	C7	H12	110.625	C2	C7	H13	109.502
C2	C7	H15	111.442	C2	C8	H11	110.625
C2	C8	H14	109.502	C2	C8	H16	111.442
C3	C2	C7	109.166	C3	C2	C8	109.166
H5	C4	H9	108.428	H5	C4	H10	108.428
H6	C3	H17	108.550	H6	C3	H18	108.550
C7	C2	C8	110.152	H9	C4	H10	109.894
H11	C8	H14	108.705	H11	C8	H16	108.625
H12	C7	H13	108.705	H12	C7	H15	108.625
H13	C7	H15	107.860	H14	C8	H16	107.860
H17	C3	H18	108.675

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	S	0.214	-0.372
2	C	-0.380	0.455
3	C	-0.548	-0.333
4	C	-0.784	-0.083
5	H	0.235	0.125
6	H	0.207	0.087
7	C	-0.537	-0.330
8	C	-0.537	-0.330
9	H	0.225	0.041
10	H	0.225	0.041
11	H	0.217	0.076
12	H	0.217	0.076
13	H	0.202	0.074
14	H	0.202	0.074
15	H	0.203	0.102
16	H	0.203	0.102
17	H	0.218	0.097
18	H	0.218	0.097

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

	x	y	z	Total
	1.632	0.694	0.000	1.773
CHELPG	1.637	0.633	0.000	1.755
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.194	-2.658	0.000
y	-2.658	-45.267	0.000
z	0.000	0.000	-49.023

Traceless
	x	y	z
x	-2.049	-2.658	0.000
y	-2.658	3.842	0.000
z	0.000	0.000	-1.793

Polar
3z²-r²	-3.587
x²-y²	-3.927
xy	-2.658
xz	0.000
yz	0.000

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

	x	y	z
x	9.069	-0.255	0.000
y	-0.255	11.243	0.000
z	0.000	0.000	8.173

<r²> (average value of r²) Å²

<r²>	226.876
(<r²>)^1/2	15.062

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

using model chemistry: HF/3-21G*

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: HF/3-21G*

States and conformations

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