CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-593.723328
Energy at 298.15K	-593.736510
Nuclear repulsion energy	285.417924

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	2938	61.52
2	A'	3253	2937	26.70
3	A'	3197	2887	30.37
4	A'	3183	2874	33.18
5	A'	3176	2867	50.93
6	A'	3166	2858	10.67
7	A'	2680	2420	56.20
8	A'	1672	1509	9.71
9	A'	1661	1500	0.46
10	A'	1653	1492	2.35
11	A'	1652	1491	0.89
12	A'	1643	1483	4.32
13	A'	1580	1427	3.95
14	A'	1542	1392	0.03
15	A'	1526	1378	12.18
16	A'	1465	1322	21.42
17	A'	1401	1265	24.47
18	A'	1244	1123	7.74
19	A'	1147	1035	0.15
20	A'	1143	1032	1.18
21	A'	1095	989	0.50
22	A'	982	886	0.84
23	A'	908	820	6.21
24	A'	748	675	13.17
25	A'	476	430	3.29
26	A'	372	336	0.42
27	A'	265	239	2.65
28	A'	124	112	1.79
29	A"	3318	2996	23.79
30	A"	3253	2937	113.45
31	A"	3241	2926	13.37
32	A"	3212	2900	14.43
33	A"	3189	2880	1.37
34	A"	1657	1496	8.03
35	A"	1466	1324	0.81
36	A"	1464	1322	0.17
37	A"	1422	1284	0.12
38	A"	1358	1226	0.05
39	A"	1203	1086	1.01
40	A"	1072	968	0.00
41	A"	937	846	1.54
42	A"	842	760	0.09
43	A"	808	729	4.71
44	A"	254	230	0.03
45	A"	179	161	24.16
46	A"	147	133	4.56
47	A"	105	95	5.80
48	A"	66	60	2.72

Unscaled Zero Point Vibrational Energy (zpe) 37698.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 34038.2 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 HF/6-31G

A	B	C
0.47727	0.02621	0.02543

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.492	1.623	0.000
H2	-3.735	1.083	0.000
C3	-1.488	0.019	0.000
H4	-1.762	-0.542	0.881
H5	-1.762	-0.542	-0.881
C6	0.000	0.350	0.000
H7	0.236	0.952	-0.872
H8	0.236	0.952	0.872
C9	0.865	-0.918	0.000
H10	0.622	-1.522	0.872
H11	0.622	-1.522	-0.872
C12	2.367	-0.612	0.000
H13	2.610	-0.008	0.870
H14	2.610	-0.008	-0.870
C15	3.230	-1.876	0.000
H16	3.032	-2.484	0.877
H17	3.032	-2.484	-0.877
H18	4.286	-1.630	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		1.3550	1.8925	2.4488	2.4488	2.7986	2.9420	2.9420	4.2101	4.5110	4.5110	5.3487	5.4267	5.4267	6.7076	6.9396	6.9396	7.5185
H2	1.3550		2.4855	2.7028	2.7028	3.8057	4.0676	4.0676	5.0154	5.1500	5.1500	6.3326	6.4960	6.4960	7.5671	7.6992	7.6992	8.4669
C3	1.8925	2.4855		1.0794	1.0794	1.5243	2.1455	2.1455	2.5323	2.7544	2.7544	3.9064	4.1894	4.1894	5.0846	5.2408	5.2408	6.0049
H4	2.4488	2.7028	1.0794		1.7610	2.1621	3.0486	2.4949	2.7956	2.5776	3.1167	4.2224	4.4043	4.7395	5.2418	5.1725	5.4628	6.2078
H5	2.4488	2.7028	1.0794	1.7610		2.1621	2.4949	3.0486	2.7956	3.1167	2.5776	4.2224	4.7395	4.4043	5.2418	5.4628	5.1725	6.2078
C6	2.7986	3.8057	1.5243	2.1621	2.1621		1.0853	1.0853	1.5344	2.1563	2.1563	2.5551	2.7744	2.7744	3.9230	4.2421	4.2421	4.7213
H7	2.9420	4.0676	2.1455	3.0486	2.4949	1.0853		1.7432	2.1563	3.0505	2.5034	2.7830	3.0966	2.5602	4.2096	4.7623	4.4298	4.8812
H8	2.9420	4.0676	2.1455	2.4949	3.0486	1.0853	1.7432		2.1563	2.5034	3.0505	2.7830	2.5602	3.0966	4.2096	4.4298	4.7623	4.8812
C9	4.2101	5.0154	2.5323	2.7956	2.7956	1.5344	2.1563	2.1563		1.0878	1.0878	1.5332	2.1520	2.1520	2.5523	2.8143	2.8143	3.4947
H10	4.5110	5.1500	2.7544	2.5776	3.1167	2.1563	3.0505	2.5034	1.0878		1.7432	2.1522	2.4984	3.0458	2.7724	2.5949	3.1289	3.7676
H11	4.5110	5.1500	2.7544	3.1167	2.5776	2.1563	2.5034	3.0505	1.0878	1.7432		2.1522	3.0458	2.4984	2.7724	3.1289	2.5949	3.7676
C12	5.3487	6.3326	3.9064	4.2224	4.2224	2.5551	2.7830	2.7830	1.5332	2.1522	2.1522		1.0869	1.0869	1.5309	2.1719	2.1719	2.1723
H13	5.4267	6.4960	4.1894	4.4043	4.7395	2.7744	3.0966	2.5602	2.1520	2.4984	3.0458	1.0869		1.7407	2.1526	2.5124	3.0601	2.4898
H14	5.4267	6.4960	4.1894	4.7395	4.4043	2.7744	2.5602	3.0966	2.1520	3.0458	2.4984	1.0869	1.7407		2.1526	3.0601	2.5124	2.4898
C15	6.7076	7.5671	5.0846	5.2418	5.2418	3.9230	4.2096	4.2096	2.5523	2.7724	2.7724	1.5309	2.1526	2.1526		1.0852	1.0852	1.0843
H16	6.9396	7.6992	5.2408	5.1725	5.4628	4.2421	4.7623	4.4298	2.8143	2.5949	3.1289	2.1719	2.5124	3.0601	1.0852		1.7533	1.7525
H17	6.9396	7.6992	5.2408	5.4628	5.1725	4.2421	4.4298	4.7623	2.8143	3.1289	2.5949	2.1719	3.0601	2.5124	1.0852	1.7533		1.7525
H18	7.5185	8.4669	6.0049	6.2078	6.2078	4.7213	4.8812	4.8812	3.4947	3.7676	3.7676	2.1723	2.4898	2.4898	1.0843	1.7525	1.7525

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	107.814	S1	C3	H5	107.814
S1	C3	C6	109.511	H2	S1	C3	98.523
C3	C6	H7	109.451	C3	C6	H8	109.451
C3	C6	C9	111.767	H4	C3	H5	109.324
H4	C3	C6	111.132	H5	C3	C6	111.132
C6	C9	H10	109.454	C6	C9	H11	109.454
C6	C9	C12	112.798	H7	C6	H8	106.854
H7	C6	C9	109.596	H8	C6	C9	109.596
C9	C12	H13	109.251	C9	C12	H14	109.251
C9	C12	C15	112.810	H10	C9	H11	106.505
H10	C9	C12	109.216	H11	C9	C12	109.216
C12	C15	H16	111.096	C12	C15	H17	111.096
C12	C15	H18	111.187	H13	C12	H14	106.408
H13	C12	C15	109.459	H14	C12	C15	109.459
H16	C15	H17	107.768	H16	C15	H18	107.766
H17	C15	H18	107.766

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken	CHELPG
1	S	0.029	-0.458
2	H	0.037	0.232
3	C	-0.537	-0.023
4	H	0.196	0.064
5	H	0.196	0.064
6	C	-0.297	0.145
7	H	0.176	0.015
8	H	0.176	0.015
9	C	-0.289	-0.183
10	H	0.151	0.027
11	H	0.151	0.027
12	C	-0.299	0.255
13	H	0.154	-0.061
14	H	0.154	-0.061
15	C	-0.452	-0.130
16	H	0.150	0.024
17	H	0.150	0.024
18	H	0.155	0.021

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

	x	y	z	Total
	0.449	-2.266	0.000	2.310
CHELPG	0.327	-2.212	0.000	2.236
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.957	4.810	0.000
y	4.810	-54.044	0.000
z	0.000	0.000	-49.345

Traceless
	x	y	z
x	5.738	4.810	0.000
y	4.810	-6.393	0.000
z	0.000	0.000	0.655

Polar
3z²-r²	1.310
x²-y²	8.087
xy	4.810
xz	0.000
yz	0.000

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

	x	y	z
x	12.196	-1.799	0.000
y	-1.799	10.045	0.000
z	0.000	0.000	8.009

<r²> (average value of r²) Å²

<r²>	418.044
(<r²>)^1/2	20.446

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

using model chemistry: HF/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: HF/6-31G

States and conformations

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