CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-594.736069
Energy at 298.15K	-594.748990
HF Energy	-593.874892
Nuclear repulsion energy	286.381885

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3027	28.36
2	A'	3095	2948	33.52
3	A'	3078	2932	18.52
4	A'	3076	2930	49.98
5	A'	3073	2927	8.10
6	A'	3059	2913	11.12
7	A'	2772	2640	7.74
8	A'	1506	1434	5.32
9	A'	1498	1426	0.35
10	A'	1488	1417	1.99
11	A'	1484	1413	0.38
12	A'	1480	1410	0.02
13	A'	1415	1347	1.41
14	A'	1409	1342	0.80
15	A'	1370	1305	9.85
16	A'	1302	1240	7.54
17	A'	1236	1177	15.13
18	A'	1152	1097	2.26
19	A'	1106	1054	0.13
20	A'	1092	1040	0.45
21	A'	1056	1006	0.13
22	A'	924	881	0.48
23	A'	877	835	1.73
24	A'	773	736	1.99
25	A'	441	420	1.10
26	A'	350	333	0.25
27	A'	250	238	0.99
28	A'	113	108	0.86
29	A"	3174	3023	42.77
30	A"	3164	3014	25.63
31	A"	3137	2988	31.32
32	A"	3126	2978	3.04
33	A"	3106	2958	1.81
34	A"	1497	1426	6.75
35	A"	1332	1269	0.97
36	A"	1327	1264	0.07
37	A"	1288	1227	0.35
38	A"	1225	1167	0.18
39	A"	1084	1033	1.93
40	A"	965	919	0.02
41	A"	845	805	1.10
42	A"	766	730	0.06
43	A"	744	709	3.05
44	A"	261	248	0.04
45	A"	195	186	16.44
46	A"	148	141	1.74
47	A"	103	98	2.70
48	A"	66	62	1.44

Unscaled Zero Point Vibrational Energy (zpe) 35601.3 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 33910.3 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/cc-pVDZ

A	B	C
0.47205	0.02662	0.02581

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.416	1.672	0.000
H2	-3.655	1.139	0.000
C3	-1.503	0.080	0.000
H4	-1.779	-0.504	0.895
H5	-1.779	-0.504	-0.895
C6	0.000	0.359	0.000
H7	0.258	0.966	-0.887
H8	0.258	0.966	0.887
C9	0.828	-0.929	0.000
H10	0.562	-1.537	0.887
H11	0.562	-1.537	-0.887
C12	2.337	-0.669	0.000
H13	2.599	-0.060	0.885
H14	2.599	-0.060	-0.885
C15	3.158	-1.960	0.000
H16	2.932	-2.571	0.891
H17	2.932	-2.571	-0.891
H18	4.241	-1.751	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		1.3487	1.8352	2.4370	2.4370	2.7495	2.9045	2.9045	4.1579	4.4669	4.4669	5.2981	5.3787	5.3787	6.6531	6.8841	6.8841	7.4853
H2	1.3487		2.3980	2.6488	2.6488	3.7369	4.0161	4.0161	4.9367	5.0723	5.0723	6.2585	6.4288	6.4288	7.4848	7.6116	7.6116	8.4080
C3	1.8352	2.3980		1.1032	1.1032	1.5289	2.1626	2.1626	2.5402	2.7688	2.7688	3.9125	4.1990	4.1990	5.0884	5.2429	5.2429	6.0289
H4	2.4370	2.6488	1.1032		1.7898	2.1702	3.0803	2.5124	2.7891	2.5592	3.1182	4.2155	4.4006	4.7470	5.2252	5.1445	5.4457	6.2128
H5	2.4370	2.6488	1.1032	1.7898		2.1702	2.5124	3.0803	2.7891	3.1182	2.5592	4.2155	4.7470	4.4006	5.2252	5.4457	5.1445	6.2128
C6	2.7495	3.7369	1.5289	2.1702	2.1702		1.1060	1.1060	1.5314	2.1674	2.1674	2.5531	2.7774	2.7774	3.9184	4.2394	4.2394	4.7370
H7	2.9045	4.0161	2.1626	3.0803	2.5124	1.1060		1.7748	2.1692	3.0834	2.5220	2.7898	3.1102	2.5557	4.2146	4.7771	4.4338	4.9025
H8	2.9045	4.0161	2.1626	2.5124	3.0803	1.1060	1.7748		2.1692	2.5220	3.0834	2.7898	2.5557	3.1102	4.2146	4.4338	4.7771	4.9025
C9	4.1579	4.9367	2.5402	2.7891	2.7891	1.5314	2.1692	2.1692		1.1074	1.1074	1.5313	2.1625	2.1625	2.5483	2.8132	2.8132	3.5106
H10	4.4669	5.0723	2.7688	2.5592	3.1182	2.1674	3.0834	2.5220	1.1074		1.7731	2.1656	2.5165	3.0776	2.7760	2.5853	3.1374	3.7903
H11	4.4669	5.0723	2.7688	3.1182	2.5592	2.1674	2.5220	3.0834	1.1074	1.7731		2.1656	3.0776	2.5165	2.7760	3.1374	2.5853	3.7903
C12	5.2981	6.2585	3.9125	4.2155	4.2155	2.5531	2.7898	2.7898	1.5313	2.1656	2.1656		1.1061	1.1061	1.5302	2.1825	2.1825	2.1900
H13	5.3787	6.4288	4.1990	4.4006	4.7470	2.7774	3.1102	2.5557	2.1625	2.5165	3.0776	1.1061		1.7702	2.1698	2.5329	3.0935	2.5180
H14	5.3787	6.4288	4.1990	4.7470	4.4006	2.7774	2.5557	3.1102	2.1625	3.0776	2.5165	1.1061	1.7702		2.1698	3.0935	2.5329	2.5180
C15	6.6531	7.4848	5.0884	5.2252	5.2252	3.9184	4.2146	4.2146	2.5483	2.7760	2.7760	1.5302	2.1698	2.1698		1.1036	1.1036	1.1025
H16	6.8841	7.6116	5.2429	5.1445	5.4457	4.2394	4.7771	4.4338	2.8132	2.5853	3.1374	2.1825	2.5329	3.0935	1.1036		1.7819	1.7830
H17	6.8841	7.6116	5.2429	5.4457	5.1445	4.2394	4.4338	4.7771	2.8132	3.1374	2.5853	2.1825	3.0935	2.5329	1.1036	1.7819		1.7830
H18	7.4853	8.4080	6.0289	6.2128	6.2128	4.7370	4.9025	4.9025	3.5106	3.7903	3.7903	2.1900	2.5180	2.5180	1.1025	1.7830	1.7830

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	109.533	S1	C3	H5	109.533
S1	C3	C6	109.292	H2	S1	C3	96.533
C3	C6	H7	109.268	C3	C6	H8	109.268
C3	C6	C9	112.205	H4	C3	H5	108.419
H4	C3	C6	110.025	H5	C3	C6	110.025
C6	C9	H10	109.394	C6	C9	H11	109.394
C6	C9	C12	112.950	H7	C6	H8	106.712
H7	C6	C9	109.617	H8	C6	C9	109.617
C9	C12	H13	109.092	C9	C12	H14	109.092
C9	C12	C15	112.691	H10	C9	H11	106.366
H10	C9	C12	109.262	H11	C9	C12	109.262
C12	C15	H16	110.885	C12	C15	H17	110.885
C12	C15	H18	111.551	H13	C12	H14	106.292
H13	C12	C15	109.733	H14	C12	C15	109.733
H16	C15	H17	107.666	H16	C15	H18	107.846
H17	C15	H18	107.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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