CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-595.930352
Energy at 298.15K	-595.942994
HF Energy	-595.930352
Nuclear repulsion energy	286.531875

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	2998	45.34
2	A'	2988	2949	45.77
3	A'	2967	2928	53.38
4	A'	2964	2926	32.71
5	A'	2954	2916	18.89
6	A'	2943	2905	5.65
7	A'	2637	2602	6.27
8	A'	1484	1464	7.68
9	A'	1474	1455	0.21
10	A'	1462	1443	1.20
11	A'	1458	1439	1.19
12	A'	1454	1435	0.79
13	A'	1389	1371	1.47
14	A'	1365	1347	0.26
15	A'	1345	1327	7.58
16	A'	1283	1266	4.91
17	A'	1218	1203	21.05
18	A'	1113	1098	2.57
19	A'	1044	1030	0.28
20	A'	1035	1022	1.08
21	A'	1001	988	0.20
22	A'	889	877	0.49
23	A'	845	834	0.50
24	A'	716	707	4.75
25	A'	433	428	1.20
26	A'	343	339	0.23
27	A'	244	240	0.91
28	A'	114	112	0.92
29	A"	3040	3000	38.97
30	A"	3032	2992	57.52
31	A"	3004	2965	33.12
32	A"	2987	2948	5.41
33	A"	2966	2928	0.67
34	A"	1474	1455	6.87
35	A"	1310	1293	0.29
36	A"	1305	1288	0.49
37	A"	1259	1243	0.14
38	A"	1195	1179	0.26
39	A"	1058	1045	1.74
40	A"	948	936	0.11
41	A"	828	817	1.34
42	A"	746	737	0.10
43	A"	721	711	3.64
44	A"	243	239	0.01
45	A"	164	162	8.66
46	A"	136	134	2.29
47	A"	85	84	1.90
48	A"	56	55	2.43

Unscaled Zero Point Vibrational Energy (zpe) 34376.2 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 33929.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.47630	0.02654	0.02574

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.422	1.671	0.000
H2	-3.661	1.145	0.000
C3	-1.502	0.080	0.000
H4	-1.783	-0.494	0.888
H5	-1.783	-0.494	-0.888
C6	0.000	0.360	0.000
H7	0.258	0.964	-0.880
H8	0.258	0.964	0.880
C9	0.830	-0.929	0.000
H10	0.565	-1.534	0.879
H11	0.565	-1.534	-0.879
C12	2.340	-0.671	0.000
H13	2.602	-0.065	0.878
H14	2.602	-0.065	-0.878
C15	3.165	-1.961	0.000
H16	2.944	-2.570	0.884
H17	2.944	-2.570	-0.884
H18	4.239	-1.750	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		1.3457	1.8377	2.4259	2.4259	2.7538	2.9073	2.9073	4.1627	4.4678	4.4678	5.3065	5.3872	5.3872	6.6633	6.8961	6.8961	7.4883
H2	1.3457		2.4071	2.6464	2.6464	3.7439	4.0198	4.0198	4.9460	5.0799	5.0799	6.2695	6.4386	6.4386	7.4990	7.6292	7.6292	8.4140
C3	1.8377	2.4071		1.0942	1.0942	1.5281	2.1570	2.1570	2.5405	2.7657	2.7657	3.9150	4.1996	4.1996	5.0938	5.2508	5.2508	6.0263
H4	2.4259	2.6464	1.0942		1.7768	2.1671	3.0683	2.5076	2.7932	2.5676	3.1171	4.2211	4.4056	4.7465	5.2363	5.1623	5.4582	6.2155
H5	2.4259	2.6464	1.0942	1.7768		2.1671	2.5076	3.0683	2.7932	3.1171	2.5676	4.2211	4.7465	4.4056	5.2363	5.4582	5.1623	6.2155
C6	2.7538	3.7439	1.5281	2.1671	2.1671		1.0978	1.0978	1.5323	2.1625	2.1625	2.5571	2.7788	2.7788	3.9246	4.2464	4.2464	4.7356
H7	2.9073	4.0198	2.1570	3.0683	2.5076	1.0978		1.7596	2.1637	3.0698	2.5160	2.7899	3.1055	2.5602	4.2166	4.7765	4.4388	4.8984
H8	2.9073	4.0198	2.1570	2.5076	3.0683	1.0978	1.7596		2.1637	2.5160	3.0698	2.7899	2.5602	3.1055	4.2166	4.4388	4.7765	4.8984
C9	4.1627	4.9460	2.5405	2.7932	2.7932	1.5323	2.1637	2.1637		1.0993	1.0993	1.5322	2.1580	2.1580	2.5533	2.8189	2.8189	3.5074
H10	4.4678	5.0799	2.7657	2.5676	3.1171	2.1625	3.0698	2.5160	1.0993		1.7579	2.1602	2.5109	3.0644	2.7774	2.5947	3.1372	3.7841
H11	4.4678	5.0799	2.7657	3.1171	2.5676	2.1625	2.5160	3.0698	1.0993	1.7579		2.1602	3.0644	2.5109	2.7774	3.1372	2.5947	3.7841
C12	5.3065	6.2695	3.9150	4.2211	4.2211	2.5571	2.7899	2.7899	1.5322	2.1602	2.1602		1.0984	1.0984	1.5310	2.1799	2.1799	2.1845
H13	5.3872	6.4386	4.1996	4.4056	4.7465	2.7788	3.1055	2.5602	2.1580	2.5109	3.0644	1.0984		1.7557	2.1636	2.5280	3.0816	2.5083
H14	5.3872	6.4386	4.1996	4.7465	4.4056	2.7788	2.5602	3.1055	2.1580	3.0644	2.5109	1.0984	1.7557		2.1636	3.0816	2.5280	2.5083
C15	6.6633	7.4990	5.0938	5.2363	5.2363	3.9246	4.2166	4.2166	2.5533	2.7774	2.7774	1.5310	2.1636	2.1636		1.0962	1.0962	1.0950
H16	6.8961	7.6292	5.2508	5.1623	5.4582	4.2464	4.7765	4.4388	2.8189	2.5947	3.1372	2.1799	2.5280	3.0816	1.0962		1.7687	1.7698
H17	6.8961	7.6292	5.2508	5.4582	5.1623	4.2464	4.4388	4.7765	2.8189	3.1372	2.5947	2.1799	3.0816	2.5280	1.0962	1.7687		1.7698
H18	7.4883	8.4140	6.0263	6.2155	6.2155	4.7356	4.8984	4.8984	3.5074	3.7841	3.7841	2.1845	2.5083	2.5083	1.0950	1.7698	1.7698

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	109.016	S1	C3	H5	109.016
S1	C3	C6	109.717	H2	S1	C3	97.490
C3	C6	H7	109.337	C3	C6	H8	109.337
C3	C6	C9	112.433	H4	C3	H5	108.481
H4	C3	C6	110.289	H5	C3	C6	110.289
C6	C9	H10	109.376	C6	C9	H11	109.376
C6	C9	C12	113.300	H7	C6	H8	106.502
H7	C6	C9	109.527	H8	C6	C9	109.527
C9	C12	H13	109.090	C9	C12	H14	109.090
C9	C12	C15	113.085	H10	C9	H11	106.144
H10	C9	C12	109.198	H11	C9	C12	109.198
C12	C15	H16	111.042	C12	C15	H17	111.042
C12	C15	H18	111.620	H13	C12	H14	106.078
H13	C12	C15	109.628	H14	C12	C15	109.628
H16	C15	H17	107.543	H16	C15	H18	107.705
H17	C15	H18	107.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	S	-0.420
2	H	0.152
3	C	-0.168
4	H	0.145
5	H	0.145
6	C	-0.179
7	H	0.143
8	H	0.143
9	C	-0.267
10	H	0.134
11	H	0.134
12	C	-0.071
13	H	0.120
14	H	0.120
15	C	-0.496
16	H	0.125
17	H	0.125
18	H	0.115

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

	x	y	z	Total
	0.522	-1.641	0.000	1.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.411	3.720	0.000
y	3.720	-52.050	0.000
z	0.000	0.000	-48.858

Traceless
	x	y	z
x	4.043	3.720	0.000
y	3.720	-4.416	0.000
z	0.000	0.000	0.373

Polar
3z²-r²	0.745
x²-y²	5.639
xy	3.720
xz	0.000
yz	0.000

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

	x	y	z
x	15.484	-2.441	0.000
y	-2.441	13.201	0.000
z	0.000	0.000	11.030

<r²> (average value of r²) Å²

<r²>	413.350
(<r²>)^1/2	20.331

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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