CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-595.493519
Energy at 298.15K	-595.506022
Nuclear repulsion energy	312.447688

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3041	19.93
2	A	3059	3028	17.19
3	A	3044	3012	50.75
4	A	2981	2951	31.39
5	A	2981	2950	21.45
6	A	2978	2947	6.79
7	A	2972	2942	20.95
8	A	1457	1442	2.62
9	A	1453	1438	3.91
10	A	1449	1434	10.82
11	A	1432	1417	2.37
12	A	1363	1349	2.39
13	A	1356	1342	1.02
14	A	1242	1229	24.34
15	A	1236	1223	17.43
16	A	1145	1133	8.99
17	A	1063	1052	19.14
18	A	1017	1006	1.97
19	A	971	961	4.44
20	A	878	869	1.05
21	A	678	671	0.45
22	A	601	595	1.55
23	A	452	448	1.75
24	A	354	350	0.06
25	A	277	274	0.96
26	A	243	241	0.23
27	A	152	151	0.31
28	A	3071	3039	6.81
29	A	3068	3036	24.96
30	A	3039	3007	0.54
31	A	3028	2997	6.36
32	A	2969	2938	16.60
33	A	1442	1428	1.84
34	A	1439	1424	5.84
35	A	1430	1415	0.53
36	A	1343	1329	6.51
37	A	1283	1270	1.63
38	A	1221	1208	0.17
39	A	1104	1092	1.39
40	A	1002	992	0.02
41	A	924	915	0.24
42	A	899	889	1.03
43	A	769	761	3.70
44	A	310	307	1.58
45	A	236	234	0.05
46	A	223	221	0.01
47	A	65	64	0.99
48	A	46	46	0.91

Unscaled Zero Point Vibrational Energy (zpe) 34407.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34053.2 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 PBEPBE/6-31G(2df,p)

A	B	C
0.15563	0.05131	0.04997

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.668	0.959	0.000
C2	1.475	0.000	0.000
C3	-1.389	-1.161	1.274
C4	-1.389	-1.161	-1.274
S5	-0.071	0.982	0.000
C6	-1.389	-0.309	0.000
H7	3.613	0.392	0.000
H8	-2.295	0.324	0.000
H9	-1.422	-0.532	2.176
H10	-1.422	-0.532	-2.176
H11	2.657	1.607	0.891
H12	2.657	1.607	-0.891
H13	1.501	-0.645	-0.893
H14	1.501	-0.645	0.893
H15	-2.265	-1.834	1.283
H16	-2.265	-1.834	-1.283
H17	-0.490	-1.797	1.331
H18	-0.490	-1.797	-1.331

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5300	4.7515	4.7515	2.7389	4.2504	1.1021	5.0032	4.8671	4.8671	1.1016	1.1016	2.1752	2.1752	5.8115	5.8115	4.3974	4.3974
C2	1.5300		3.3433	3.3433	1.8318	2.8811	2.1734	3.7843	3.6627	3.6627	2.1841	2.1841	1.1023	1.1023	4.3585	4.3585	2.9771	2.9771
C3	4.7515	3.3433		2.5478	2.8204	1.5329	5.3907	2.1565	1.1002	3.5070	4.9171	5.3588	3.6495	2.9608	1.1041	2.7848	1.1027	2.8277
C4	4.7515	3.3433	2.5478		2.8204	1.5329	5.3907	2.1565	3.5070	1.1002	5.3588	4.9171	2.9608	3.6495	2.7848	1.1041	2.8277	1.1027
S5	2.7389	1.8318	2.8204	2.8204		1.8450	3.7310	2.3193	2.9758	2.9758	2.9365	2.9365	2.4328	2.4328	3.7932	3.7932	3.1097	3.1097
C6	4.2504	2.8811	1.5329	1.5329	1.8450		5.0511	1.1051	2.1878	2.1878	4.5641	4.5641	3.0441	3.0441	2.1768	2.1768	2.1895	2.1895
H7	1.1021	2.1734	5.3907	5.3907	3.7310	5.0511		5.9085	5.5629	5.5629	1.7843	1.7843	2.5167	2.5167	6.4148	6.4148	4.8373	4.8373
H8	5.0032	3.7843	2.1565	2.1565	2.3193	1.1051	5.9085		2.4962	2.4962	5.1920	5.1920	4.0188	4.0188	2.5110	2.5110	3.0869	3.0869
H9	4.8671	3.6627	1.1002	3.5070	2.9758	2.1878	5.5629	2.4962		4.3521	4.7818	5.5335	4.2405	3.1947	1.7893	3.7903	1.7842	3.8425
H10	4.8671	3.6627	3.5070	1.1002	2.9758	2.1878	5.5629	2.4962	4.3521		5.5335	4.7818	3.1947	4.2405	3.7903	1.7893	3.8425	1.7842
H11	1.1016	2.1841	4.9171	5.3588	2.9365	4.5641	1.7843	5.1920	4.7818	5.5335		1.7815	3.0966	2.5310	6.0176	6.3861	4.6563	5.1402
H12	1.1016	2.1841	5.3588	4.9171	2.9365	4.5641	1.7843	5.1920	5.5335	4.7818	1.7815		2.5310	3.0966	6.3861	6.0176	5.1402	4.6563
H13	2.1752	1.1023	3.6495	2.9608	2.4328	3.0441	2.5167	4.0188	4.2405	3.1947	3.0966	2.5310		1.7867	4.5090	3.9683	3.1997	2.3417
H14	2.1752	1.1023	2.9608	3.6495	2.4328	3.0441	2.5167	4.0188	3.1947	4.2405	2.5310	3.0966	1.7867		3.9683	4.5090	2.3417	3.1997
H15	5.8115	4.3585	1.1041	2.7848	3.7932	2.1768	6.4148	2.5110	1.7893	3.7903	6.0176	6.3861	4.5090	3.9683		2.5654	1.7756	3.1590
H16	5.8115	4.3585	2.7848	1.1041	3.7932	2.1768	6.4148	2.5110	3.7903	1.7893	6.3861	6.0176	3.9683	4.5090	2.5654		3.1590	1.7756
H17	4.3974	2.9771	1.1027	2.8277	3.1097	2.1895	4.8373	3.0869	1.7842	3.8425	4.6563	5.1402	3.1997	2.3417	1.7756	3.1590		2.6610
H18	4.3974	2.9771	2.8277	1.1027	3.1097	2.1895	4.8373	3.0869	3.8425	1.7842	5.1402	4.6563	2.3417	3.1997	3.1590	1.7756	2.6610

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	108.784	C1	C2	H13	110.389
C1	C2	H14	110.389	C2	C1	H7	110.267
C2	C1	H11	111.140	C2	C1	H12	111.140
C2	S5	C6	103.182	C3	C6	C4	112.413
C3	C6	S5	112.903	C3	C6	H8	108.578
C4	C6	S5	112.903	C4	C6	H8	108.578
S5	C2	H13	109.495	S5	C2	H14	109.495
S5	C6	H8	100.653	C6	C3	H9	111.318
C6	C3	H15	110.215	C6	C3	H17	111.306
C6	C4	H10	111.318	C6	C4	H16	110.215
C6	C4	H18	111.306	H7	C1	H11	108.130
H7	C1	H12	108.130	H9	C3	H15	108.534
H9	C3	H17	108.182	H10	C4	H16	108.534
H10	C4	H18	108.182	H11	C1	H12	107.917
H13	C2	H14	108.275	H15	C3	H17	107.144
H16	C4	H18	107.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.412
2	C	-0.202
3	C	-0.414
4	C	-0.414
5	S	-0.159
6	C	-0.001
7	H	0.129
8	H	0.124
9	H	0.141
10	H	0.141
11	H	0.146
12	H	0.146
13	H	0.133
14	H	0.133
15	H	0.125
16	H	0.125
17	H	0.130
18	H	0.130

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

	x	y	z	Total
	0.158	-1.645	0.000	1.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.452	0.619	0.000
y	0.619	-48.647	0.000
z	0.000	0.000	-47.641

Traceless
	x	y	z
x	5.692	0.619	0.000
y	0.619	-3.600	0.000
z	0.000	0.000	-2.092

Polar
3z²-r²	-4.183
x²-y²	6.195
xy	0.619
xz	0.000
yz	0.000

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

	x	y	z
x	13.330	1.477	0.000
y	1.477	10.821	0.000
z	0.000	0.000	9.956

<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: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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