CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-596.069028
Energy at 298.15K	-596.081859
HF Energy	-596.069028
Nuclear repulsion energy	286.960867

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2975	39.29
2	A'	3049	2935	38.33
3	A'	3026	2913	45.03
4	A'	3022	2909	34.05
5	A'	3013	2901	12.32
6	A'	3002	2889	5.94
7	A'	2679	2579	6.21
8	A'	1516	1459	8.35
9	A'	1505	1449	0.16
10	A'	1494	1438	1.71
11	A'	1490	1434	1.32
12	A'	1487	1431	0.60
13	A'	1421	1368	2.27
14	A'	1403	1350	0.23
15	A'	1379	1327	7.09
16	A'	1315	1266	6.09
17	A'	1250	1203	17.37
18	A'	1138	1095	2.98
19	A'	1065	1025	0.24
20	A'	1057	1017	0.64
21	A'	1022	984	0.18
22	A'	907	874	0.55
23	A'	865	832	0.73
24	A'	734	707	3.65
25	A'	439	422	1.14
26	A'	347	334	0.26
27	A'	247	238	0.91
28	A'	118	113	0.93
29	A"	3098	2982	30.06
30	A"	3085	2970	56.73
31	A"	3058	2944	32.07
32	A"	3042	2928	4.14
33	A"	3021	2908	0.86
34	A"	1503	1447	7.11
35	A"	1337	1287	0.31
36	A"	1333	1283	0.46
37	A"	1288	1240	0.16
38	A"	1225	1179	0.23
39	A"	1082	1042	1.99
40	A"	968	932	0.11
41	A"	847	815	1.32
42	A"	764	735	0.07
43	A"	737	710	4.07
44	A"	247	238	0.02
45	A"	190	183	12.52
46	A"	145	139	1.00
47	A"	99	95	1.80
48	A"	63	61	1.69

Unscaled Zero Point Vibrational Energy (zpe) 35105.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 33792.1 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 B3LYP/Def2TZVPP

A	B	C
0.48000	0.02656	0.02577

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.423	1.677	0.000
H2	-3.665	1.167	0.000
C3	-1.503	0.088	0.000
H4	-1.785	-0.484	0.884
H5	-1.785	-0.484	-0.884
C6	0.000	0.357	0.000
H7	0.259	0.958	-0.876
H8	0.259	0.958	0.876
C9	0.831	-0.930	0.000
H10	0.566	-1.532	0.875
H11	0.566	-1.532	-0.875
C12	2.341	-0.682	0.000
H13	2.606	-0.079	0.874
H14	2.606	-0.079	-0.874
C15	3.166	-1.969	0.000
H16	2.947	-2.576	0.881
H17	2.947	-2.576	-0.881
H18	4.236	-1.760	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		1.3424	1.8353	2.4199	2.4199	2.7592	2.9112	2.9112	4.1690	4.4719	4.4719	5.3160	5.3975	5.3975	6.6725	6.9065	6.9065	7.4938
H2	1.3424		2.4157	2.6535	2.6535	3.7534	4.0257	4.0257	4.9608	5.0946	5.0946	6.2844	6.4526	6.4526	7.5161	7.6490	7.6490	8.4260
C3	1.8353	2.4157		1.0897	1.0897	1.5271	2.1515	2.1515	2.5468	2.7705	2.7705	3.9212	4.2044	4.2044	5.1022	5.2614	5.2614	6.0301
H4	2.4199	2.6535	1.0897		1.7673	2.1617	3.0581	2.5012	2.7969	2.5743	3.1177	4.2244	4.4092	4.7466	5.2435	5.1739	5.4665	6.2181
H5	2.4199	2.6535	1.0897	1.7673		2.1617	2.5012	3.0581	2.7969	3.1177	2.5743	4.2244	4.7466	4.4092	5.2435	5.4665	5.1739	6.2181
C6	2.7592	3.7534	1.5271	2.1617	2.1617		1.0936	1.0936	1.5313	2.1574	2.1574	2.5613	2.7827	2.7827	3.9280	4.2500	4.2500	4.7357
H7	2.9112	4.0257	2.1515	3.0581	2.5012	1.0936		1.7519	2.1582	3.0598	2.5092	2.7916	3.1057	2.5658	4.2171	4.7754	4.4405	4.8965
H8	2.9112	4.0257	2.1515	2.5012	3.0581	1.0936	1.7519		2.1582	2.5092	3.0598	2.7916	2.5658	3.1057	4.2171	4.4405	4.7754	4.8965
C9	4.1690	4.9608	2.5468	2.7969	2.7969	1.5313	2.1582	2.1582		1.0951	1.0951	1.5305	2.1533	2.1533	2.5555	2.8222	2.8222	3.5051
H10	4.4719	5.0946	2.7705	2.5743	3.1177	2.1574	3.0598	2.5092	1.0951		1.7503	2.1542	2.5043	3.0547	2.7773	2.5997	3.1372	3.7799
H11	4.4719	5.0946	2.7705	3.1177	2.5743	2.1574	2.5092	3.0598	1.0951	1.7503		2.1542	3.0547	2.5043	2.7773	3.1372	2.5997	3.7799
C12	5.3160	6.2844	3.9212	4.2244	4.2244	2.5613	2.7916	2.7916	1.5305	2.1542	2.1542		1.0941	1.0941	1.5285	2.1753	2.1753	2.1803
H13	5.3975	6.4526	4.2044	4.4092	4.7466	2.7827	3.1057	2.5658	2.1533	2.5043	3.0547	1.0941		1.7479	2.1562	2.5205	3.0712	2.4998
H14	5.3975	6.4526	4.2044	4.7466	4.4092	2.7827	2.5658	3.1057	2.1533	3.0547	2.5043	1.0941	1.7479		2.1562	3.0712	2.5205	2.4998
C15	6.6725	7.5161	5.1022	5.2435	5.2435	3.9280	4.2171	4.2171	2.5555	2.7773	2.7773	1.5285	2.1562	2.1562		1.0920	1.0920	1.0910
H16	6.9065	7.6490	5.2614	5.1739	5.4665	4.2500	4.7754	4.4405	2.8222	2.5997	3.1372	2.1753	2.5205	3.0712	1.0920		1.7618	1.7619
H17	6.9065	7.6490	5.2614	5.4665	5.1739	4.2500	4.4405	4.7754	2.8222	3.1372	2.5997	2.1753	3.0712	2.5205	1.0920	1.7618		1.7619
H18	7.4938	8.4260	6.0301	6.2181	6.2181	4.7357	4.8965	4.8965	3.5051	3.7799	3.7799	2.1803	2.4998	2.4998	1.0910	1.7619	1.7619

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	108.968	S1	C3	H5	108.968
S1	C3	C6	109.950	H2	S1	C3	97.762
C3	C6	H7	109.245	C3	C6	H8	109.245
C3	C6	C9	112.754	H4	C3	H5	108.370
H4	C3	C6	110.273	H5	C3	C6	110.273
C6	C9	H10	109.330	C6	C9	H11	109.330
C6	C9	C12	113.550	H7	C6	H8	106.439
H7	C6	C9	109.480	H8	C6	C9	109.480
C9	C12	H13	109.125	C9	C12	H14	109.125
C9	C12	C15	113.313	H10	C9	H11	106.094
H10	C9	C12	109.134	H11	C9	C12	109.134
C12	C15	H16	111.123	C12	C15	H17	111.123
C12	C15	H18	111.591	H13	C12	H14	106.034
H13	C12	C15	109.492	H14	C12	C15	109.492
H16	C15	H17	107.544	H16	C15	H18	107.634
H17	C15	H18	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	S	-0.193
2	H	0.093
3	C	-0.138
4	H	0.095
5	H	0.095
6	C	-0.093
7	H	0.070
8	H	0.070
9	C	-0.105
10	H	0.053
11	H	0.053
12	C	-0.080
13	H	0.054
14	H	0.054
15	C	-0.261
16	H	0.074
17	H	0.074
18	H	0.084

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

	x	y	z	Total
	0.420	-1.606	0.000	1.660
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.200	3.524	0.000
y	3.524	-52.139	0.000
z	0.000	0.000	-48.759

Traceless
	x	y	z
x	4.249	3.524	0.000
y	3.524	-4.660	0.000
z	0.000	0.000	0.411

Polar
3z²-r²	0.822
x²-y²	5.939
xy	3.524
xz	0.000
yz	0.000

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

	x	y	z
x	14.535	-2.246	0.000
y	-2.246	12.376	0.000
z	0.000	0.000	9.855

<r²> (average value of r²) Å²

<r²>	412.878
(<r²>)^1/2	20.319

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

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