CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-591.322493
Energy at 298.15K	-591.335407
HF Energy	-590.803553
Nuclear repulsion energy	282.833058

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3011	29.53
2	A'	3129	2987	18.31
3	A'	3089	2949	21.79
4	A'	3081	2941	30.28
5	A'	3079	2939	7.18
6	A'	3065	2926	5.61
7	A'	2466	2353	37.59
8	A'	1607	1534	5.94
9	A'	1598	1526	2.82
10	A'	1588	1516	0.50
11	A'	1583	1511	0.62
12	A'	1571	1499	3.73
13	A'	1493	1425	3.08
14	A'	1434	1368	0.43
15	A'	1426	1361	9.65
16	A'	1372	1310	14.75
17	A'	1307	1247	16.60
18	A'	1163	1110	8.25
19	A'	1059	1010	2.44
20	A'	1057	1009	0.71
21	A'	1009	963	0.39
22	A'	914	872	0.88
23	A'	837	799	3.73
24	A'	704	672	4.06
25	A'	446	426	2.29
26	A'	350	334	0.47
27	A'	248	236	1.83
28	A'	116	110	1.34
29	A"	3195	3049	17.05
30	A"	3157	3013	53.30
31	A"	3140	2997	15.99
32	A"	3122	2980	4.18
33	A"	3101	2960	1.15
34	A"	1603	1530	7.03
35	A"	1400	1336	1.03
36	A"	1397	1334	0.00
37	A"	1358	1297	0.17
38	A"	1290	1232	0.02
39	A"	1138	1086	1.04
40	A"	1015	969	0.00
41	A"	881	841	1.83
42	A"	793	757	0.14
43	A"	758	724	6.05
44	A"	257	245	0.02
45	A"	174	166	19.66
46	A"	149	142	3.67
47	A"	108	103	6.51
48	A"	65	62	1.58

Unscaled Zero Point Vibrational Energy (zpe) 36021.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34382.1 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 MP2/3-21G

A	B	C
0.46212	0.02586	0.02507

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.505	1.646	0.000
H2	-3.751	1.068	0.000
C3	-1.500	0.012	0.000
H4	-1.766	-0.554	0.895
H5	-1.766	-0.554	-0.895
C6	0.000	0.355	0.000
H7	0.238	0.956	-0.887
H8	0.238	0.956	0.887
C9	0.869	-0.929	0.000
H10	0.626	-1.532	0.886
H11	0.626	-1.532	-0.886
C12	2.386	-0.613	0.000
H13	2.624	-0.009	0.885
H14	2.624	-0.009	-0.885
C15	3.247	-1.901	0.000
H16	3.028	-2.504	0.888
H17	3.028	-2.504	-0.888
H18	4.315	-1.659	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		1.3737	1.9184	2.4874	2.4874	2.8176	2.9635	2.9635	4.2436	4.5478	4.5478	5.3865	5.4614	5.4614	6.7574	6.9732	6.9732	7.5784
H2	1.3737		2.4866	2.7155	2.7155	3.8181	4.0876	4.0876	5.0328	5.1675	5.1675	6.3626	6.5259	6.5259	7.6019	7.7143	7.7143	8.5148
C3	1.9184	2.4866		1.0918	1.0918	1.5389	2.1674	2.1674	2.5486	2.7725	2.7725	3.9354	4.2183	4.2183	5.1179	5.2559	5.2559	6.0505
H4	2.4874	2.7155	1.0918		1.7901	2.1787	3.0773	2.5091	2.8076	2.5840	3.1384	4.2473	4.4242	4.7688	5.2673	5.1757	5.4744	6.2452
H5	2.4874	2.7155	1.0918	1.7901		2.1787	2.5091	3.0773	2.8076	3.1384	2.5840	4.2473	4.7688	4.4242	5.2673	5.4744	5.1757	6.2452
C6	2.8176	3.8181	1.5389	2.1787	2.1787		1.0969	1.0969	1.5503	2.1765	2.1765	2.5744	2.7933	2.7933	3.9540	4.2587	4.2587	4.7622
H7	2.9635	4.0876	2.1674	3.0773	2.5091	1.0969		1.7730	2.1763	3.0790	2.5175	2.8034	3.1246	2.5741	4.2431	4.7864	4.4451	4.9244
H8	2.9635	4.0876	2.1674	2.5091	3.0773	1.0969	1.7730		2.1763	2.5175	3.0790	2.8034	2.5741	3.1246	4.2431	4.4451	4.7864	4.9244
C9	4.2436	5.0328	2.5486	2.8076	2.8076	1.5503	2.1763	2.1763		1.0987	1.0987	1.5495	2.1708	2.1708	2.5694	2.8170	2.8170	3.5231
H10	4.5478	5.1675	2.7725	2.5840	3.1384	2.1765	3.0790	2.5175	1.0987		1.7722	2.1738	2.5126	3.0739	2.7912	2.5917	3.1410	3.7962
H11	4.5478	5.1675	2.7725	3.1384	2.5840	2.1765	2.5175	3.0790	1.0987	1.7722		2.1738	3.0739	2.5126	2.7912	3.1410	2.5917	3.7962
C12	5.3865	6.3626	3.9354	4.2473	4.2473	2.5744	2.8034	2.8034	1.5495	2.1738	2.1738		1.0976	1.0976	1.5500	2.1865	2.1865	2.1951
H13	5.4614	6.5259	4.2183	4.4242	4.7688	2.7933	3.1246	2.5741	2.1708	2.5126	3.0739	1.0976		1.7694	2.1801	2.5282	3.0880	2.5231
H14	5.4614	6.5259	4.2183	4.7688	4.4242	2.7933	2.5741	3.1246	2.1708	3.0739	2.5126	1.0976	1.7694		2.1801	3.0880	2.5282	2.5231
C15	6.7574	7.6019	5.1179	5.2673	5.2673	3.9540	4.2431	4.2431	2.5694	2.7912	2.7912	1.5500	2.1801	2.1801		1.0958	1.0958	1.0954
H16	6.9732	7.7143	5.2559	5.1757	5.4744	4.2587	4.7864	4.4451	2.8170	2.5917	3.1410	2.1865	2.5282	3.0880	1.0958		1.7769	1.7776
H17	6.9732	7.7143	5.2559	5.4744	5.1757	4.2587	4.4451	4.7864	2.8170	3.1410	2.5917	2.1865	3.0880	2.5282	1.0958	1.7769		1.7776
H18	7.5784	8.5148	6.0505	6.2452	6.2452	4.7622	4.9244	4.9244	3.5231	3.7962	3.7962	2.1951	2.5231	2.5231	1.0954	1.7776	1.7776

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	108.298	S1	C3	H5	108.298
S1	C3	C6	108.674	H2	S1	C3	96.712
C3	C6	H7	109.487	C3	C6	H8	109.487
C3	C6	C9	111.175	H4	C3	H5	110.130
H4	C3	C6	110.681	H5	C3	C6	110.681
C6	C9	H10	109.305	C6	C9	H11	109.305
C6	C9	C12	112.302	H7	C6	H8	107.839
H7	C6	C9	109.394	H8	C6	C9	109.394
C9	C12	H13	108.989	C9	C12	H14	108.989
C9	C12	C15	111.983	H10	C9	H11	107.507
H10	C9	C12	109.152	H11	C9	C12	109.152
C12	C15	H16	110.281	C12	C15	H17	110.281
C12	C15	H18	110.985	H13	C12	H14	107.418
H13	C12	C15	109.674	H14	C12	C15	109.674
H16	C15	H17	108.353	H16	C15	H18	108.433
H17	C15	H18	108.433

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	S	0.017	-0.371
2	H	0.064	0.219
3	C	-0.574	-0.278
4	H	0.218	0.140
5	H	0.218	0.140
6	C	-0.371	0.066
7	H	0.203	0.060
8	H	0.203	0.060
9	C	-0.349	-0.213
10	H	0.182	0.060
11	H	0.182	0.060
12	C	-0.372	0.173
13	H	0.185	-0.025
14	H	0.185	-0.025
15	C	-0.529	-0.255
16	H	0.180	0.063
17	H	0.180	0.063
18	H	0.183	0.064

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

	x	y	z	Total
	0.334	-2.000	0.000	2.028
CHELPG
AIM
ESP	0.305	-2.042	0.000	2.064

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.283	4.089	0.000
y	4.089	-53.869	0.000
z	0.000	0.000	-49.911

Traceless
	x	y	z
x	5.607	4.089	0.000
y	4.089	-5.772	0.000
z	0.000	0.000	0.164

Polar
3z²-r²	0.329
x²-y²	7.586
xy	4.089
xz	0.000
yz	0.000

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

	x	y	z
x	11.969	-1.746	0.000
y	-1.746	9.687	0.000
z	0.000	0.000	7.506

<r²> (average value of r²) Å²

<r²>	423.655
(<r²>)^1/2	20.583

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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