CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-593.917103
Energy at 298.15K	-593.930330
Nuclear repulsion energy	287.525953

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	2925	66.11
2	A'	3204	2911	43.76
3	A'	3166	2876	40.59
4	A'	3156	2867	34.12
5	A'	3150	2862	44.27
6	A'	3141	2854	10.19
7	A'	2863	2601	9.48
8	A'	1631	1482	6.09
9	A'	1622	1473	0.14
10	A'	1614	1466	3.95
11	A'	1611	1464	0.23
12	A'	1607	1460	0.17
13	A'	1545	1404	0.01
14	A'	1537	1396	4.33
15	A'	1501	1363	13.04
16	A'	1430	1299	16.49
17	A'	1359	1234	23.00
18	A'	1225	1112	3.56
19	A'	1132	1028	0.04
20	A'	1129	1026	0.13
21	A'	1091	991	0.62
22	A'	967	879	0.13
23	A'	945	858	2.97
24	A'	792	720	6.87
25	A'	469	426	1.38
26	A'	369	335	0.27
27	A'	265	240	1.22
28	A'	123	112	1.17
29	A"	3257	2959	41.26
30	A"	3218	2923	126.38
31	A"	3202	2909	16.38
32	A"	3179	2888	8.37
33	A"	3160	2871	1.21
34	A"	1615	1467	6.52
35	A"	1441	1309	0.18
36	A"	1441	1309	0.98
37	A"	1394	1266	0.34
38	A"	1325	1204	0.42
39	A"	1179	1071	3.44
40	A"	1040	945	0.32
41	A"	907	824	1.67
42	A"	816	741	0.28
43	A"	785	713	2.80
44	A"	263	239	0.07
45	A"	201	182	19.28
46	A"	149	135	2.16
47	A"	106	96	3.62
48	A"	67	61	2.26

Unscaled Zero Point Vibrational Energy (zpe) 37301.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33888.5 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/6-311G**

A	B	C
0.48427	0.02661	0.02582

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.439	1.640	0.000
H2	-3.664	1.120	0.000
C3	-1.498	0.070	0.000
H4	-1.771	-0.499	0.880
H5	-1.771	-0.499	-0.880
C6	0.000	0.360	0.000
H7	0.249	0.959	-0.873
H8	0.249	0.959	0.873
C9	0.838	-0.919	0.000
H10	0.582	-1.519	0.872
H11	0.582	-1.519	-0.872
C12	2.343	-0.649	0.000
H13	2.600	-0.049	0.871
H14	2.600	-0.049	-0.871
C15	3.180	-1.926	0.000
H16	2.971	-2.532	0.878
H17	2.971	-2.532	-0.878
H18	4.242	-1.699	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		1.3309	1.8296	2.4068	2.4068	2.7537	2.9069	2.9069	4.1574	4.4566	4.4566	5.3008	5.3846	5.3846	6.6547	6.8876	6.8876	7.4683
H2	1.3309		2.4065	2.6413	2.6413	3.7417	4.0126	4.0126	4.9422	5.0745	5.0745	6.2617	6.4309	6.4309	7.4912	7.6243	7.6243	8.3932
C3	1.8296	2.4065		1.0826	1.0826	1.5262	2.1463	2.1463	2.5373	2.7593	2.7593	3.9079	4.1913	4.1913	5.0866	5.2458	5.2458	6.0067
H4	2.4068	2.6413	1.0826		1.7596	2.1561	3.0462	2.4916	2.7855	2.5646	3.1059	4.2097	4.3939	4.7299	5.2274	5.1597	5.4508	6.1944
H5	2.4068	2.6413	1.0826	1.7596		2.1561	2.4916	3.0462	2.7855	3.1059	2.5646	4.2097	4.7299	4.3939	5.2274	5.4508	5.1597	6.1944
C6	2.7537	3.7417	1.5262	2.1561	2.1561		1.0874	1.0874	1.5296	2.1522	2.1522	2.5510	2.7722	2.7722	3.9168	4.2385	4.2385	4.7154
H7	2.9069	4.0126	2.1463	3.0462	2.4916	1.0874		1.7455	2.1532	3.0491	2.5005	2.7801	3.0953	2.5573	4.2042	4.7604	4.4268	4.8751
H8	2.9069	4.0126	2.1463	2.4916	3.0462	1.0874	1.7455		2.1532	2.5005	3.0491	2.7801	2.5573	3.0953	4.2042	4.4268	4.7604	4.8751
C9	4.1574	4.9422	2.5373	2.7855	2.7855	1.5296	2.1532	2.1532		1.0893	1.0893	1.5289	2.1493	2.1493	2.5493	2.8146	2.8146	3.4920
H10	4.4566	5.0745	2.7593	2.5646	3.1059	2.1522	3.0491	2.5005	1.0893		1.7444	2.1495	2.4968	3.0452	2.7708	2.5951	3.1301	3.7669
H11	4.4566	5.0745	2.7593	3.1059	2.5646	2.1522	2.5005	3.0491	1.0893	1.7444		2.1495	3.0452	2.4968	2.7708	3.1301	2.5951	3.7669
C12	5.3008	6.2617	3.9079	4.2097	4.2097	2.5510	2.7801	2.7801	1.5289	2.1495	2.1495		1.0884	1.0884	1.5275	2.1711	2.1711	2.1701
H13	5.3846	6.4309	4.1913	4.3939	4.7299	2.7722	3.0953	2.5573	2.1493	2.4968	3.0452	1.0884		1.7424	2.1495	2.5111	3.0602	2.4857
H14	5.3846	6.4309	4.1913	4.7299	4.3939	2.7722	2.5573	3.0953	2.1493	3.0452	2.4968	1.0884	1.7424		2.1495	3.0602	2.5111	2.4857
C15	6.6547	7.4912	5.0866	5.2274	5.2274	3.9168	4.2042	4.2042	2.5493	2.7708	2.7708	1.5275	2.1495	2.1495		1.0870	1.0870	1.0859
H16	6.8876	7.6243	5.2458	5.1597	5.4508	4.2385	4.7604	4.4268	2.8146	2.5951	3.1301	2.1711	2.5111	3.0602	1.0870		1.7557	1.7551
H17	6.8876	7.6243	5.2458	5.4508	5.1597	4.2385	4.4268	4.7604	2.8146	3.1301	2.5951	2.1711	3.0602	2.5111	1.0870	1.7557		1.7551
H18	7.4683	8.3932	6.0067	6.1944	6.1944	4.7154	4.8751	4.8751	3.4920	3.7669	3.7669	2.1701	2.4857	2.4857	1.0859	1.7551	1.7551

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	108.745	S1	C3	H5	108.745
S1	C3	C6	109.959	H2	S1	C3	97.935
C3	C6	H7	109.264	C3	C6	H8	109.264
C3	C6	C9	112.263	H4	C3	H5	108.708
H4	C3	C6	110.320	H5	C3	C6	110.320
C6	C9	H10	109.381	C6	C9	H11	109.381
C6	C9	C12	113.034	H7	C6	H8	106.765
H7	C6	C9	109.565	H8	C6	C9	109.565
C9	C12	H13	109.250	C9	C12	H14	109.250
C9	C12	C15	113.040	H10	C9	H11	106.399
H10	C9	C12	109.215	H11	C9	C12	109.215
C12	C15	H16	111.158	C12	C15	H17	111.158
C12	C15	H18	111.149	H13	C12	H14	106.345
H13	C12	C15	109.368	H14	C12	C15	109.368
H16	C15	H17	107.717	H16	C15	H18	107.746
H17	C15	H18	107.746

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.034
2	H	0.043
3	C	-0.314
4	H	0.131
5	H	0.131
6	C	-0.196
7	H	0.111
8	H	0.111
9	C	-0.178
10	H	0.090
11	H	0.090
12	C	-0.196
13	H	0.090
14	H	0.090
15	C	-0.233
16	H	0.086
17	H	0.086
18	H	0.093

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

	x	y	z	Total
	0.394	-1.879	0.000	1.920
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.953	4.049	0.000
y	4.049	-53.039	0.000
z	0.000	0.000	-49.298

Traceless
	x	y	z
x	5.215	4.049	0.000
y	4.049	-5.413	0.000
z	0.000	0.000	0.198

Polar
3z²-r²	0.397
x²-y²	7.085
xy	4.049
xz	0.000
yz	0.000

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

	x	y	z
x	12.699	-1.833	0.000
y	-1.833	10.895	0.000
z	0.000	0.000	8.565

<r²> (average value of r²) Å²

<r²>	412.235
(<r²>)^1/2	20.304

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

using model chemistry: HF/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 (1-Pentanethiol)

using model chemistry: HF/6-311G**

States and conformations

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