CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G*

	hartrees
Energy at 0K	-593.878541
Energy at 298.15K	-593.891188
Nuclear repulsion energy	317.250514

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 LSDA/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3012	15.97
2	A	3054	3004	13.98
3	A	3032	2983	49.02
4	A	2976	2928	4.38
5	A	2974	2925	25.77
6	A	2967	2918	37.34
7	A	2962	2913	7.91
8	A	1453	1430	12.50
9	A	1450	1426	8.39
10	A	1444	1421	25.22
11	A	1427	1404	0.93
12	A	1362	1340	20.13
13	A	1359	1337	5.73
14	A	1253	1232	15.13
15	A	1246	1225	13.05
16	A	1151	1132	4.72
17	A	1083	1065	20.94
18	A	1034	1017	13.44
19	A	987	971	5.59
20	A	909	894	0.84
21	A	701	690	0.33
22	A	627	617	1.18
23	A	458	450	2.09
24	A	364	358	0.12
25	A	290	285	1.09
26	A	254	250	0.44
27	A	164	161	0.32
28	A	3061	3011	6.18
29	A	3055	3005	19.25
30	A	3027	2978	0.00
31	A	3012	2962	7.69
32	A	2960	2912	14.52
33	A	1439	1416	10.95
34	A	1432	1409	8.14
35	A	1420	1397	0.35
36	A	1345	1323	24.53
37	A	1285	1264	0.05
38	A	1225	1205	0.78
39	A	1133	1115	0.51
40	A	1015	998	0.62
41	A	930	915	0.03
42	A	898	884	3.45
43	A	781	768	8.96
44	A	320	315	1.17
45	A	251	247	0.01
46	A	229	226	0.08
47	A	74	73	1.40
48	A	33	33	0.91

Unscaled Zero Point Vibrational Energy (zpe) 34483.4 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 33921.4 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 LSDA/6-311G*

A	B	C
0.15760	0.05361	0.05252

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

Geometric Data calculated at LSDA/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.647	0.806	0.000
C2	1.423	-0.069	0.000
C3	-1.384	-1.083	1.251
C4	-1.384	-1.083	-1.251
S5	-0.041	0.990	0.000
C6	-1.384	-0.242	0.000
H7	3.565	0.198	0.000
H8	-2.280	0.404	0.000
H9	-1.403	-0.461	2.158
H10	-1.403	-0.461	-2.158
H11	2.673	1.457	0.889
H12	2.673	1.457	-0.889
H13	1.412	-0.718	-0.893
H14	1.412	-0.718	0.893
H15	-2.260	-1.754	1.270
H16	-2.260	-1.754	-1.270
H17	-0.488	-1.725	1.298
H18	-0.488	-1.725	-1.298

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5052	4.6241	4.6241	2.6945	4.1650	1.1012	4.9437	4.7608	4.7608	1.1015	1.1015	2.1551	2.1551	5.6785	5.6785	4.2328	4.2328
C2	1.5052		3.2356	3.2356	1.8068	2.8119	2.1591	3.7332	3.5768	3.5768	2.1639	2.1639	1.1033	1.1033	4.2441	4.2441	2.8415	2.8415
C3	4.6241	3.2356		2.5011	2.7684	1.5071	5.2630	2.1403	1.1001	3.4645	4.8003	5.2430	3.5418	2.8424	1.1035	2.7514	1.1034	2.7764
C4	4.6241	3.2356	2.5011		2.7684	1.5071	5.2630	2.1403	3.4645	1.1001	5.2430	4.8003	2.8424	3.5418	2.7514	1.1035	2.7764	1.1034
S5	2.6945	1.8068	2.7684	2.7684		1.8222	3.6922	2.3143	2.9351	2.9351	2.8942	2.8942	2.4133	2.4133	3.7502	3.7502	3.0418	3.0418
C6	4.1650	2.8119	1.5071	1.5071	1.8222		4.9685	1.1054	2.1688	2.1688	4.4874	4.4874	2.9732	2.9732	2.1601	2.1601	2.1646	2.1646
H7	1.1012	2.1591	5.2630	5.2630	3.6922	4.9685		5.8491	5.4565	5.4565	1.7800	1.7800	2.5043	2.5043	6.2733	6.2733	4.6698	4.6698
H8	4.9437	3.7332	2.1403	2.1403	2.3143	1.1054	5.8491		2.4848	2.4848	5.1416	5.1416	3.9611	3.9611	2.5046	2.5046	3.0712	3.0712
H9	4.7608	3.5768	1.1001	3.4645	2.9351	2.1688	5.4565	2.4848		4.3152	4.6802	5.4383	4.1587	3.0969	1.7872	3.7622	1.7819	3.7913
H10	4.7608	3.5768	3.4645	1.1001	2.9351	2.1688	5.4565	2.4848	4.3152		5.4383	4.6802	3.0969	4.1587	3.7622	1.7872	3.7913	1.7819
H11	1.1015	2.1639	4.8003	5.2430	2.8942	4.4874	1.7800	5.1416	4.6802	5.4383		1.7775	3.0808	2.5136	5.8983	6.2694	4.5034	4.9893
H12	1.1015	2.1639	5.2430	4.8003	2.8942	4.4874	1.7800	5.1416	5.4383	4.6802	1.7775		2.5136	3.0808	6.2694	5.8983	4.9893	4.5034
H13	2.1551	1.1033	3.5418	2.8424	2.4133	2.9732	2.5043	3.9611	4.1587	3.0969	3.0808	2.5136		1.7852	4.3856	3.8340	3.0692	2.1880
H14	2.1551	1.1033	2.8424	3.5418	2.4133	2.9732	2.5043	3.9611	3.0969	4.1587	2.5136	3.0808	1.7852		3.8340	4.3856	2.1880	3.0692
H15	5.6785	4.2441	1.1035	2.7514	3.7502	2.1601	6.2733	2.5046	1.7872	3.7622	5.8983	6.2694	4.3856	3.8340		2.5398	1.7727	3.1199
H16	5.6785	4.2441	2.7514	1.1035	3.7502	2.1601	6.2733	2.5046	3.7622	1.7872	6.2694	5.8983	3.8340	4.3856	2.5398		3.1199	1.7727
H17	4.2328	2.8415	1.1034	2.7764	3.0418	2.1646	4.6698	3.0712	1.7819	3.7913	4.5034	4.9893	3.0692	2.1880	1.7727	3.1199		2.5952
H18	4.2328	2.8415	2.7764	1.1034	3.0418	2.1646	4.6698	3.0712	3.7913	1.7819	4.9893	4.5034	2.1880	3.0692	3.1199	1.7727	2.5952

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.543	C1	C2	H13	110.468
C1	C2	H14	110.468	C2	C1	H7	110.910
C2	C1	H11	111.275	C2	C1	H12	111.275
C2	S5	C6	101.577	C3	C6	C4	112.155
C3	C6	S5	112.168	C3	C6	H8	109.056
C4	C6	S5	112.168	C4	C6	H8	109.056
S5	C2	H13	109.674	S5	C2	H14	109.674
S5	C6	H8	101.652	C6	C3	H9	111.627
C6	C3	H15	110.724	C6	C3	H17	111.094
C6	C4	H10	111.627	C6	C4	H16	110.724
C6	C4	H18	111.094	H7	C1	H11	107.819
H7	C1	H12	107.819	H9	C3	H15	108.394
H9	C3	H17	107.935	H10	C4	H16	108.394
H10	C4	H18	107.935	H11	C1	H12	107.577
H13	C2	H14	108.006	H15	C3	H17	106.888
H16	C4	H18	106.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.738
2	C	-0.650
3	C	-0.686
4	C	-0.686
5	S	0.176
6	C	-0.495
7	H	0.250
8	H	0.280
9	H	0.268
10	H	0.268
11	H	0.260
12	H	0.260
13	H	0.266
14	H	0.266
15	H	0.243
16	H	0.243
17	H	0.238
18	H	0.238

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

	x	y	z	Total
	0.049	-1.729	0.000	1.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.533	0.391	0.000
y	0.391	-50.347	0.000
z	0.000	0.000	-49.120

Traceless
	x	y	z
x	6.200	0.391	0.000
y	0.391	-4.021	0.000
z	0.000	0.000	-2.179

Polar
3z²-r²	-4.359
x²-y²	6.814
xy	0.391
xz	0.000
yz	0.000

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

	x	y	z
x	13.748	1.312	0.000
y	1.312	11.444	0.000
z	0.000	0.000	10.245

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

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-(ethylthio)-)

using model chemistry: LSDA/6-311G*

States and conformations

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