CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-595.799289
Energy at 298.15K	-595.812424
HF Energy	-595.799289
Nuclear repulsion energy	287.462762

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2992	29.92
2	A'	3108	2943	31.39
3	A'	3081	2917	52.59
4	A'	3079	2916	16.54
5	A'	3075	2912	5.77
6	A'	3059	2897	7.59
7	A'	2770	2623	21.72
8	A'	1542	1460	5.50
9	A'	1532	1451	0.22
10	A'	1522	1441	2.89
11	A'	1519	1438	1.06
12	A'	1516	1435	0.12
13	A'	1445	1369	3.31
14	A'	1440	1364	1.07
15	A'	1401	1326	12.42
16	A'	1332	1262	13.62
17	A'	1268	1201	16.47
18	A'	1162	1101	4.17
19	A'	1101	1042	0.15
20	A'	1091	1033	0.62
21	A'	1060	1003	0.64
22	A'	932	883	0.34
23	A'	905	857	3.07
24	A'	775	734	3.71
25	A'	448	424	1.40
26	A'	355	336	0.41
27	A'	255	241	1.33
28	A'	125	118	1.09
29	A"	3164	2996	26.02
30	A"	3154	2987	45.20
31	A"	3127	2961	30.84
32	A"	3113	2948	3.79
33	A"	3092	2928	2.15
34	A"	1534	1453	7.34
35	A"	1351	1280	0.92
36	A"	1349	1278	0.20
37	A"	1305	1236	0.23
38	A"	1240	1174	0.20
39	A"	1109	1050	2.13
40	A"	986	933	0.06
41	A"	861	815	1.60
42	A"	774	733	0.08
43	A"	746	707	3.84
44	A"	285	270	23.13
45	A"	265	251	0.31
46	A"	159	151	0.52
47	A"	115	109	0.82
48	A"	79	75	0.89

Unscaled Zero Point Vibrational Energy (zpe) 35930.3 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34026.0 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 M06-2X/6-31G*

A	B	C
0.47775	0.02677	0.02596

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.584	1.280	0.000
H2	-3.607	0.827	0.000
C3	-1.466	-0.007	0.000
H4	-1.653	-0.619	0.907
H5	-1.653	-0.619	-0.907
C6	0.000	0.427	0.000
H7	0.192	1.042	-0.865
H8	0.192	1.042	0.865
C9	0.911	-0.799	0.000
H10	0.718	-1.407	0.886
H11	0.718	-1.407	-0.886
C12	2.381	-0.370	0.000
H13	2.586	0.221	0.892
H14	2.586	0.221	-0.892
C15	3.294	-1.597	0.000
H16	3.104	-2.211	0.865
H17	3.104	-2.211	-0.865
H18	4.340	-1.287	0.000

Atom - Atom Distances (Å)

	S1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
S1		1.1185	1.7048	2.3015	2.3015	2.7212	2.9172	2.9172	4.0664	4.3488	4.3488	5.2318	5.3527	5.3527	6.5444	6.7296	6.7296	7.3852
H2	1.1185		2.2970	2.5943	2.5943	3.6287	3.9014	3.9014	4.8010	4.9478	4.9478	6.1058	6.2862	6.2862	7.3140	7.4165	7.4165	8.2235
C3	1.7048	2.2970		1.1100	1.1100	1.5293	2.1444	2.1444	2.5055	2.7419	2.7419	3.8642	4.1561	4.1561	5.0189	5.1469	5.1469	5.9463
H4	2.3015	2.5943	1.1100		1.8145	2.1562	3.0501	2.4824	2.7254	2.4988	3.0759	4.1420	4.3218	4.6814	5.1237	5.0161	5.3198	6.0984
H5	2.3015	2.5943	1.1100	1.8145		2.1562	2.4824	3.0501	2.7254	3.0759	2.4988	4.1420	4.6814	4.3218	5.1237	5.3198	5.0161	6.0984
C6	2.7212	3.6287	1.5293	2.1562	2.1562		1.0788	1.0788	1.5271	2.1598	2.1598	2.5106	2.7437	2.7437	3.8661	4.1643	4.1643	4.6668
H7	2.9172	3.9014	2.1444	3.0501	2.4824	1.0788		1.7308	2.1574	3.0566	2.5049	2.7448	3.0819	2.5317	4.1637	4.6965	4.3661	4.8360
H8	2.9172	3.9014	2.1444	2.4824	3.0501	1.0788	1.7308		2.1574	2.5049	3.0566	2.7448	2.5317	3.0819	4.1637	4.3661	4.6965	4.8360
C9	4.0664	4.8010	2.5055	2.7254	2.7254	1.5271	2.1574	2.1574		1.0920	1.0920	1.5314	2.1550	2.1550	2.5134	2.7480	2.7480	3.4643
H10	4.3488	4.9478	2.7419	2.4988	3.0759	2.1598	3.0566	2.5049	1.0920		1.7729	2.1506	2.4778	3.0501	2.7307	2.5173	3.0666	3.7309
H11	4.3488	4.9478	2.7419	3.0759	2.4988	2.1598	2.5049	3.0566	1.0920	1.7729		2.1506	3.0501	2.4778	2.7307	3.0666	2.5173	3.7309
C12	5.2318	6.1058	3.8642	4.1420	4.1420	2.5106	2.7448	2.7448	1.5314	2.1506	2.1506		1.0896	1.0896	1.5296	2.1592	2.1592	2.1639
H13	5.3527	6.2862	4.1561	4.3218	4.6814	2.7437	3.0819	2.5317	2.1550	2.4778	3.0501	1.0896		1.7843	2.1449	2.4869	3.0450	2.4795
H14	5.3527	6.2862	4.1561	4.6814	4.3218	2.7437	2.5317	3.0819	2.1550	3.0501	2.4778	1.0896	1.7843		2.1449	3.0450	2.4869	2.4795
C15	6.5444	7.3140	5.0189	5.1237	5.1237	3.8661	4.1637	4.1637	2.5134	2.7307	2.7307	1.5296	2.1449	2.1449		1.0782	1.0782	1.0911
H16	6.7296	7.4165	5.1469	5.0161	5.3198	4.1643	4.6965	4.3661	2.7480	2.5173	3.0666	2.1592	2.4869	3.0450	1.0782		1.7301	1.7698
H17	6.7296	7.4165	5.1469	5.3198	5.0161	4.1643	4.3661	4.6965	2.7480	3.0666	2.5173	2.1592	3.0450	2.4869	1.0782	1.7301		1.7698
H18	7.3852	8.2235	5.9463	6.0984	6.0984	4.6668	4.8360	4.8360	3.4643	3.7309	3.7309	2.1639	2.4795	2.4795	1.0911	1.7698	1.7698

picture of 1-Pentanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H4	107.820	S1	C3	H5	107.820
S1	C3	C6	114.471	H2	S1	C3	107.059
C3	C6	H7	109.400	C3	C6	H8	109.400
C3	C6	C9	110.120	H4	C3	H5	109.638
H4	C3	C6	108.515	H5	C3	C6	108.515
C6	C9	H10	109.990	C6	C9	H11	109.990
C6	C9	C12	110.339	H7	C6	H8	106.679
H7	C6	C9	110.587	H8	C6	C9	110.587
C9	C12	H13	109.457	C9	C12	H14	109.457
C9	C12	C15	110.393	H10	C9	H11	108.539
H10	C9	C12	108.973	H11	C9	C12	108.973
C12	C15	H16	110.594	C12	C15	H17	110.594
C12	C15	H18	110.198	H13	C12	H14	109.926
H13	C12	C15	108.797	H14	C12	C15	108.797
H16	C15	H17	106.699	H16	C15	H18	109.341
H17	C15	H18	109.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	S	-0.079
2	H	0.098
3	C	-0.446
4	H	0.188
5	H	0.188
6	C	-0.306
7	H	0.169
8	H	0.169
9	C	-0.285
10	H	0.147
11	H	0.147
12	C	-0.291
13	H	0.152
14	H	0.152
15	C	-0.480
16	H	0.157
17	H	0.157
18	H	0.163

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

	x	y	z	Total
	0.331	-1.781	0.000	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.776	3.655	0.000
y	3.655	-51.714	0.000
z	0.000	0.000	-48.445

Traceless
	x	y	z
x	5.303	3.655	0.000
y	3.655	-5.103	0.000
z	0.000	0.000	-0.200

Polar
3z²-r²	-0.400
x²-y²	6.937
xy	3.655
xz	0.000
yz	0.000

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

	x	y	z
x	12.346	-1.756	0.000
y	-1.756	10.335	0.000
z	0.000	0.000	8.512

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)

using model chemistry: M06-2X/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 (1-Pentanethiol)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)