CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-45.637649
Energy at 298.15K	-45.650339
Nuclear repulsion energy	134.580299

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	2984	61.34
2	A'	3037	2944	58.07
3	A'	3013	2921	41.02
4	A'	3008	2916	46.20
5	A'	3000	2908	30.88
6	A'	2989	2897	9.81
7	A'	2622	2542	20.85
8	A'	1522	1476	6.71
9	A'	1513	1467	0.09
10	A'	1501	1455	1.26
11	A'	1496	1451	1.97
12	A'	1494	1448	0.23
13	A'	1417	1374	2.59
14	A'	1403	1360	0.02
15	A'	1371	1329	14.02
16	A'	1304	1264	11.88
17	A'	1242	1204	25.02
18	A'	1126	1092	3.25
19	A'	1051	1019	0.33
20	A'	1045	1013	0.68
21	A'	1010	979	0.31
22	A'	894	866	0.42
23	A'	857	831	1.16
24	A'	726	703	5.52
25	A'	428	414	1.44
26	A'	338	328	0.24
27	A'	240	233	1.17
28	A'	113	110	1.05
29	A"	3093	2999	59.40
30	A"	3075	2981	93.15
31	A"	3054	2961	28.01
32	A"	3034	2941	11.10
33	A"	3014	2921	1.47
34	A"	1509	1463	7.26
35	A"	1332	1291	0.15
36	A"	1329	1288	0.88
37	A"	1282	1243	0.11
38	A"	1215	1177	0.44
39	A"	1077	1044	2.23
40	A"	958	929	0.21
41	A"	835	810	1.42
42	A"	754	731	0.27
43	A"	726	704	4.05
44	A"	236	228	0.05
45	A"	190	184	16.04
46	A"	135	131	0.93
47	A"	93	90	2.13
48	A"	59	58	1.58

Unscaled Zero Point Vibrational Energy (zpe) 34918.1 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 33849.7 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/CEP-121G*

A	B	C
0.46973	0.02606	0.02527

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.405	3.149	0.000
H2	-2.752	3.335	0.000
C3	-1.443	1.288	0.000
H4	-1.981	0.943	0.890
H5	-1.981	0.943	-0.890
C6	0.000	0.747	0.000
H7	0.533	1.131	-0.882
H8	0.533	1.131	0.882
C9	0.044	-0.799	0.000
H10	-0.496	-1.181	0.881
H11	-0.496	-1.181	-0.881
C12	1.482	-1.364	0.000
H13	2.022	-0.982	0.880
H14	2.022	-0.982	-0.880
C15	1.523	-2.907	0.000
H16	1.021	-3.318	0.886
H17	1.021	-3.318	-0.886
H18	2.556	-3.279	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		1.3605	1.8614	2.4478	2.4478	2.7827	2.9334	2.9334	4.2051	4.5108	4.5108	5.3569	5.4391	5.4391	6.7262	6.9632	6.9632	7.5500
H2	1.3605		2.4305	2.6666	2.6666	3.7784	4.0534	4.0534	4.9911	5.1247	5.1247	6.3255	6.4972	6.4972	7.5659	7.6998	7.6998	8.4810
C3	1.8614	2.4305		1.0963	1.0963	1.5409	2.1691	2.1691	2.5622	2.7869	2.7869	3.9479	4.2349	4.2349	5.1373	5.2978	5.2978	6.0701
H4	2.4478	2.6666	1.0963		1.7806	2.1812	3.0818	2.5210	2.8158	2.5917	3.1393	4.2556	4.4426	4.7824	5.2816	5.2122	5.5067	6.2615
H5	2.4478	2.6666	1.0963	1.7806		2.1812	2.5210	3.0818	2.8158	3.1393	2.5917	4.2556	4.7824	4.4426	5.2816	5.5067	5.2122	6.2615
C6	2.7827	3.7784	1.5409	2.1812	2.1812		1.0997	1.0997	1.5463	2.1766	2.1766	2.5789	2.8024	2.8024	3.9582	4.2834	4.2834	4.7685
H7	2.9334	4.0534	2.1691	3.0818	2.5210	1.0997		1.7646	2.1771	3.0838	2.5297	2.8109	3.1288	2.5851	4.2495	4.8118	4.4750	4.9310
H8	2.9334	4.0534	2.1691	2.5210	3.0818	1.0997	1.7646		2.1771	2.5297	3.0838	2.8109	2.5851	3.1288	4.2495	4.4750	4.8118	4.9310
C9	4.2051	4.9911	2.5622	2.8158	2.8158	1.5463	2.1771	2.1771		1.1017	1.1017	1.5453	2.1732	2.1732	2.5751	2.8434	2.8434	3.5301
H10	4.5108	5.1247	2.7869	2.5917	3.1393	2.1766	3.0838	2.5297	1.1017		1.7626	2.1733	2.5260	3.0795	2.7987	2.6206	3.1611	3.8071
H11	4.5108	5.1247	2.7869	3.1393	2.5917	2.1766	2.5297	3.0838	1.1017	1.7626		2.1733	3.0795	2.5260	2.7987	3.1611	2.6206	3.8071
C12	5.3569	6.3255	3.9479	4.2556	4.2556	2.5789	2.8109	2.8109	1.5453	2.1733	2.1733		1.1008	1.1008	1.5435	2.1949	2.1949	2.1957
H13	5.4391	6.4972	4.2349	4.4426	4.7824	2.8024	3.1288	2.5851	2.1732	2.5260	3.0795	1.1008		1.7604	2.1742	2.5412	3.0950	2.5166
H14	5.4391	6.4972	4.2349	4.7824	4.4426	2.8024	2.5851	3.1288	2.1732	3.0795	2.5260	1.1008	1.7604		2.1742	3.0950	2.5412	2.5166
C15	6.7262	7.5659	5.1373	5.2816	5.2816	3.9582	4.2495	4.2495	2.5751	2.7987	2.7987	1.5435	2.1742	2.1742		1.0988	1.0988	1.0980
H16	6.9632	7.6998	5.2978	5.2122	5.5067	4.2834	4.8118	4.4750	2.8434	2.6206	3.1611	2.1949	2.5412	3.0950	1.0988		1.7729	1.7735
H17	6.9632	7.6998	5.2978	5.5067	5.2122	4.2834	4.4750	4.8118	2.8434	3.1611	2.6206	2.1949	3.0950	2.5412	1.0988	1.7729		1.7735
H18	7.5500	8.4810	6.0701	6.2615	6.2615	4.7685	4.9310	4.9310	3.5301	3.8071	3.8071	2.1957	2.5166	2.5166	1.0980	1.7735	1.7735

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	108.947	S1	C3	H5	108.947
S1	C3	C6	109.385	H2	S1	C3	96.703
C3	C6	H7	109.320	C3	C6	H8	109.320
C3	C6	C9	112.185	H4	C3	H5	108.603
H4	C3	C6	110.462	H5	C3	C6	110.462
C6	C9	H10	109.421	C6	C9	H11	109.421
C6	C9	C12	113.057	H7	C6	H8	106.703
H7	C6	C9	109.580	H8	C6	C9	109.580
C9	C12	H13	109.271	C9	C12	H14	109.271
C9	C12	C15	112.956	H10	C9	H11	106.247
H10	C9	C12	109.234	H11	C9	C12	109.234
C12	C15	H16	111.217	C12	C15	H17	111.217
C12	C15	H18	111.329	H13	C12	H14	106.178
H13	C12	C15	109.469	H14	C12	C15	109.469
H16	C15	H17	107.556	H16	C15	H18	107.668
H17	C15	H18	107.668

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	S	-0.130
2	H	0.101
3	C	-0.360
4	H	0.180
5	H	0.180
6	C	-0.296
7	H	0.162
8	H	0.162
9	C	-0.303
10	H	0.140
11	H	0.140
12	C	-0.228
13	H	0.146
14	H	0.146
15	C	-0.520
16	H	0.155
17	H	0.155
18	H	0.171

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

	x	y	z	Total
	-0.573	-1.660	0.000	1.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.196	-1.135	0.000
y	-1.135	-54.583	0.000
z	0.000	0.000	-48.065

Traceless
	x	y	z
x	8.129	-1.135	0.000
y	-1.135	-8.953	0.000
z	0.000	0.000	0.825

Polar
3z²-r²	1.649
x²-y²	11.388
xy	-1.135
xz	0.000
yz	0.000

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

	x	y	z
x	11.558	-1.921	0.000
y	-1.921	14.387	0.000
z	0.000	0.000	9.615

<r²> (average value of r²) Å²

<r²>	274.790
(<r²>)^1/2	16.577

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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

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