CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-594.239976
Energy at 298.15K	-594.252660
HF Energy	-593.735222
Nuclear repulsion energy	280.961643

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 MP2/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3009	51.57
2	A'	3063	2956	42.77
3	A'	3030	2925	44.87
4	A'	3021	2916	24.36
5	A'	3013	2908	52.11
6	A'	3009	2904	7.18
7	A'	2504	2417	38.53
8	A'	1547	1493	9.97
9	A'	1538	1485	1.35
10	A'	1531	1478	0.31
11	A'	1527	1474	0.23
12	A'	1511	1459	1.52
13	A'	1457	1407	4.92
14	A'	1432	1383	0.16
15	A'	1426	1377	10.54
16	A'	1378	1330	18.92
17	A'	1304	1259	6.05
18	A'	1147	1107	7.52
19	A'	1084	1046	0.02
20	A'	1073	1036	2.05
21	A'	1022	986	0.55
22	A'	909	877	1.23
23	A'	838	809	2.53
24	A'	705	680	2.57
25	A'	432	417	1.93
26	A'	340	328	0.35
27	A'	242	234	1.57
28	A'	113	109	1.10
29	A"	3141	3032	41.92
30	A"	3116	3007	83.59
31	A"	3092	2985	41.70
32	A"	3076	2969	8.88
33	A"	3056	2950	2.15
34	A"	1541	1488	8.96
35	A"	1353	1306	1.10
36	A"	1344	1298	0.22
37	A"	1321	1275	0.11
38	A"	1273	1228	0.02
39	A"	1114	1076	1.21
40	A"	1001	967	0.00
41	A"	884	853	1.85
42	A"	803	775	0.95
43	A"	763	737	6.47
44	A"	230	222	0.02
45	A"	151	146	15.51
46	A"	127	123	6.86
47	A"	91	88	4.97
48	A"	59	56	2.69

Unscaled Zero Point Vibrational Energy (zpe) 35423.6 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 34194.4 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 MP2/SDD

A	B	C
0.45695	0.02550	0.02472

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.492	1.693	0.000
H2	-3.751	1.142	0.000
C3	-1.521	0.044	0.000
H4	-1.797	-0.528	0.903
H5	-1.797	-0.528	-0.903
C6	0.000	0.355	0.000
H7	0.256	0.958	-0.894
H8	0.256	0.958	0.894
C9	0.858	-0.949	0.000
H10	0.604	-1.557	0.894
H11	0.604	-1.557	-0.894
C12	2.391	-0.656	0.000
H13	2.641	-0.047	0.892
H14	2.641	-0.047	-0.892
C15	3.247	-1.961	0.000
H16	3.025	-2.571	0.895
H17	3.025	-2.571	-0.895
H18	4.327	-1.730	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		1.3734	1.9136	2.4956	2.4956	2.8287	2.9821	2.9821	4.2666	4.5771	4.5771	5.4187	5.4930	5.4930	6.8036	7.0303	7.0303	7.6304
H2	1.3734		2.4855	2.7242	2.7242	3.8326	4.1093	4.1093	5.0611	5.2014	5.2014	6.3995	6.5623	6.5623	7.6549	7.7785	7.7785	8.5736
C3	1.9136	2.4855		1.1032	1.1032	1.5528	2.1892	2.1892	2.5781	2.8072	2.8072	3.9741	4.2576	4.2576	5.1724	5.3206	5.3206	6.1117
H4	2.4956	2.7242	1.1032		1.8050	2.1960	3.1061	2.5337	2.8355	2.6127	3.1708	4.2857	4.4637	4.8109	5.3205	5.2372	5.5371	6.3062
H5	2.4956	2.7242	1.1032	1.8050		2.1960	2.5337	3.1061	2.8355	3.1708	2.6127	4.2857	4.8109	4.4637	5.3205	5.5371	5.2372	6.3062
C6	2.8287	3.8326	1.5528	2.1960	2.1960		1.1083	1.1083	1.5610	2.1954	2.1954	2.5958	2.8162	2.8162	3.9882	4.3030	4.3030	4.8034
H7	2.9821	4.1093	2.1892	3.1061	2.5337	1.1083		1.7886	2.1904	3.1052	2.5386	2.8218	3.1447	2.5881	4.2737	4.8295	4.4858	4.9598
H8	2.9821	4.1093	2.1892	2.5337	3.1061	1.1083	1.7886		2.1904	2.5386	3.1052	2.8218	2.5881	3.1447	4.2737	4.4858	4.8295	4.9598
C9	4.2666	5.0611	2.5781	2.8355	2.8355	1.5610	2.1904	2.1904		1.1103	1.1103	1.5606	2.1881	2.1881	2.5944	2.8512	2.8512	3.5563
H10	4.5771	5.2014	2.8072	2.6127	3.1708	2.1954	3.1052	2.5386	1.1103		1.7880	2.1911	2.5349	3.1009	2.8185	2.6245	3.1763	3.8327
H11	4.5771	5.2014	2.8072	3.1708	2.6127	2.1954	2.5386	3.1052	1.1103	1.7880		2.1911	3.1009	2.5349	2.8185	3.1763	2.6245	3.8327
C12	5.4187	6.3995	3.9741	4.2857	4.2857	2.5958	2.8218	2.8218	1.5606	2.1911	2.1911		1.1087	1.1087	1.5606	2.2071	2.2071	2.2143
H13	5.4930	6.5623	4.2576	4.4637	4.8109	2.8162	3.1447	2.5881	2.1881	2.5349	3.1009	1.1087		1.7841	2.1967	2.5533	3.1166	2.5438
H14	5.4930	6.5623	4.2576	4.8109	4.4637	2.8162	2.5881	3.1447	2.1881	3.1009	2.5349	1.1087	1.7841		2.1967	3.1166	2.5533	2.5438
C15	6.8036	7.6549	5.1724	5.3205	5.3205	3.9882	4.2737	4.2737	2.5944	2.8185	2.8185	1.5606	2.1967	2.1967		1.1059	1.1059	1.1052
H16	7.0303	7.7785	5.3206	5.2372	5.5371	4.3030	4.8295	4.4858	2.8512	2.6245	3.1763	2.2071	2.5533	3.1166	1.1059		1.7902	1.7907
H17	7.0303	7.7785	5.3206	5.5371	5.2372	4.3030	4.4858	4.8295	2.8512	3.1763	2.6245	2.2071	3.1166	2.5533	1.1059	1.7902		1.7907
H18	7.6304	8.5736	6.1117	6.3062	6.3062	4.8034	4.9598	4.9598	3.5563	3.8327	3.8327	2.2143	2.5438	2.5438	1.1052	1.7907	1.7907

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	108.634	S1	C3	H5	108.634
S1	C3	C6	108.940	H2	S1	C3	96.878
C3	C6	H7	109.574	C3	C6	H8	109.574
C3	C6	C9	111.780	H4	C3	H5	109.784
H4	C3	C6	110.402	H5	C3	C6	110.402
C6	C9	H10	109.383	C6	C9	H11	109.383
C6	C9	C12	112.522	H7	C6	H8	107.592
H7	C6	C9	109.112	H8	C6	C9	109.112
C9	C12	H13	108.944	C9	C12	H14	108.944
C9	C12	C15	112.451	H10	C9	H11	107.251
H10	C9	C12	109.080	H11	C9	C12	109.080
C12	C15	H16	110.577	C12	C15	H17	110.577
C12	C15	H18	111.177	H13	C12	H14	107.140
H13	C12	C15	109.608	H14	C12	C15	109.608
H16	C15	H17	108.073	H16	C15	H18	108.164
H17	C15	H18	108.164

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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