CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-587.212290
Energy at 298.15K	-587.225430
Nuclear repulsion energy	314.936168

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3073	1.30
2	A	3762	3071	0.71
3	A	3757	3067	1.96
4	A	3752	3064	3.96
5	A	3750	3062	0.23
6	A	3747	3060	2.02
7	A	3639	2971	6.01
8	A	3617	2953	5.22
9	A	3573	2917	1.99
10	A	3572	2917	2.64
11	A	3569	2914	1.67
12	A	3275	2674	17.79
13	A	1855	1515	0.17
14	A	1843	1505	0.65
15	A	1841	1504	5.31
16	A	1837	1500	1.18
17	A	1834	1498	0.45
18	A	1833	1497	0.63
19	A	1748	1427	0.16
20	A	1739	1420	0.19
21	A	1737	1419	0.76
22	A	1694	1383	1.06
23	A	1632	1333	1.54
24	A	1597	1304	12.53
25	A	1525	1246	29.48
26	A	1429	1167	2.78
27	A	1407	1149	8.63
28	A	1379	1126	2.61
29	A	1284	1048	2.84
30	A	1264	1032	4.22
31	A	1186	968	0.74
32	A	1157	945	0.62
33	A	1137	928	8.51
34	A	1117	912	0.51
35	A	1114	909	0.47
36	A	980	800	0.35
37	A	862	704	0.64
38	A	543	443	0.29
39	A	457	373	0.06
40	A	423	345	0.15
41	A	389	318	0.19
42	A	377	308	0.82
43	A	276	225	0.47
44	A	241	197	1.83
45	A	238	194	1.42
46	A	221	180	1.92
47	A	204	167	7.50
48	A	69	56	0.49

Unscaled Zero Point Vibrational Energy (zpe) 42122.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 34393.2 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/STO-3G

A	B	C
0.12196	0.07008	0.04766

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.201	-1.658	0.146
H2	-2.078	-2.062	-0.350
H3	-0.354	-2.295	-0.084
H4	-1.372	-1.692	1.218
C5	0.552	1.879	-0.015
H6	-0.239	2.501	0.389
H7	1.493	2.233	0.395
H8	0.581	2.014	-1.092
S9	1.770	-0.613	-0.130
H10	2.638	0.054	0.626
C11	0.332	0.389	0.349
H12	0.201	0.327	1.431
C13	-0.950	-0.203	-0.317
H14	-0.793	-0.214	-1.397
C15	-2.206	0.653	-0.028
H16	-2.347	0.783	1.041
H17	-2.136	1.632	-0.487
H18	-3.088	0.160	-0.426

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0855	1.0847	1.0859	3.9504	4.2757	4.7395	4.2650	3.1622	4.2310	2.5656	2.7487	1.5478	2.1525	2.5254	2.8405	3.4782	2.6816
H2	1.0855		1.7591	1.7591	4.7495	4.9753	5.6356	4.9227	4.1179	5.2602	3.5079	3.7515	2.1753	2.4823	2.7369	3.1786	3.6974	2.4423
H3	1.0847	1.7591		1.7594	4.2713	4.8208	4.9141	4.5228	2.7105	3.8700	2.8040	3.0785	2.1878	2.4994	3.4815	3.8351	4.3311	3.6900
H4	1.0859	1.7591	1.7594		4.2396	4.4222	4.9294	4.7841	3.5860	4.4139	2.8272	2.5687	2.1807	3.0594	2.7830	2.6657	3.8133	3.0130
C5	3.9504	4.7495	4.2713	4.2396		1.0848	1.0862	1.0859	2.7754	2.8444	1.5491	2.1496	2.5841	2.8456	3.0190	3.2743	2.7405	4.0465
H6	4.2757	4.9753	4.8208	4.4222	1.0848		1.7527	1.7619	3.7419	3.7842	2.1885	2.4506	2.8836	3.2969	2.7320	2.7968	2.2634	3.7769
H7	4.7395	5.6356	4.9141	4.9294	1.0862	1.7527		1.7586	2.9071	2.4724	2.1798	2.5251	3.5226	3.7984	4.0456	4.1555	3.7832	5.0954
H8	4.2650	4.9227	4.5228	4.7841	1.0859	1.7619	1.7586		3.0397	3.3206	2.1861	3.0585	2.8027	2.6350	3.2797	3.8261	2.8096	4.1643
S9	3.1622	4.1179	2.7105	3.5860	2.7754	3.7419	2.9071	3.0397		1.3300	1.8166	2.4040	2.7571	2.8874	4.1746	4.5022	4.5196	4.9284
H10	4.2310	5.2602	3.8700	4.4139	2.8444	3.7842	2.4724	3.3206	1.3300		2.3463	2.5804	3.7185	3.9924	4.9250	5.0548	5.1499	5.8230
C11	2.5656	3.5079	2.8040	2.8272	1.5491	2.1885	2.1798	2.1861	1.8166	2.3463		1.0914	1.5612	2.1630	2.5802	2.7951	2.8875	3.5147
H12	2.7487	3.7515	3.0785	2.5687	2.1496	2.4506	2.5251	3.0585	2.4040	2.5804	1.0914		2.1588	3.0458	2.8338	2.6177	3.2931	3.7810
C13	1.5478	2.1753	2.1878	2.1807	2.5841	2.8836	3.5226	2.8027	2.7571	3.7185	1.5612	2.1588		1.0909	1.5476	2.1838	2.1915	2.1717
H14	2.1525	2.4823	2.4994	3.0594	2.8456	3.2969	3.7984	2.6350	2.8874	3.9924	2.1630	3.0458	1.0909		2.1501	3.0581	2.4574	2.5195
C15	2.5254	2.7369	3.4815	2.7830	3.0190	2.7320	4.0456	3.2797	4.1746	4.9250	2.5802	2.8338	1.5476	2.1501		1.0860	1.0843	1.0856
H16	2.8405	3.1786	3.8351	2.6657	3.2743	2.7968	4.1555	3.8261	4.5022	5.0548	2.7951	2.6177	2.1838	3.0581	1.0860		1.7611	1.7583
H17	3.4782	3.6974	4.3311	3.8133	2.7405	2.2634	3.7832	2.8096	4.5196	5.1499	2.8875	3.2931	2.1915	2.4574	1.0843	1.7611		1.7542
H18	2.6816	2.4423	3.6900	3.0130	4.0465	3.7769	5.0954	4.1643	4.9284	5.8230	3.5147	3.7810	2.1717	2.5195	1.0856	1.7583	1.7542

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	111.216	C1	C13	H14	108.067
C1	C13	C15	109.343	H2	C1	H3	108.307
H2	C1	H4	108.220	H2	C1	C13	110.159
H3	C1	H4	108.307	H3	C1	C13	111.197
H4	C1	C13	110.560	C5	C11	S9	110.850
C5	C11	H12	107.736	C5	C11	C13	112.368
H6	C5	H7	107.667	H6	C5	H8	108.511
H6	C5	C11	111.154	H7	C5	H8	108.113
H7	C5	C11	110.384	H8	C5	C11	110.896
S9	C11	H12	108.957	S9	C11	C13	109.188
H10	S9	C11	95.176	C11	C13	H14	107.970
C11	C13	C15	112.193	H12	C11	C13	107.629
C13	C15	H16	110.819	C13	C15	H17	111.537
C13	C15	H18	109.878	H14	C13	C15	107.903
H16	C15	H17	108.482	H16	C15	H18	108.128
H17	C15	H18	107.885

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.184
2	H	0.057
3	H	0.064
4	H	0.055
5	C	-0.184
6	H	0.061
7	H	0.055
8	H	0.060
9	S	0.096
10	H	-0.046
11	C	-0.107
12	H	0.050
13	C	-0.019
14	H	0.050
15	C	-0.181
16	H	0.055
17	H	0.059
18	H	0.058

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

	x	y	z	Total
	-0.281	0.757	0.545	0.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.710	1.320	1.399
y	1.320	-45.129	0.155
z	1.399	0.155	-43.876

Traceless
	x	y	z
x	0.792	1.320	1.399
y	1.320	-1.336	0.155
z	1.399	0.155	0.543

Polar
3z²-r²	1.087
x²-y²	1.419
xy	1.320
xz	1.399
yz	0.155

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

	x	y	z
x	6.102	-0.185	0.241
y	-0.185	4.831	0.338
z	0.241	0.338	4.109

<r²> (average value of r²) Å²

<r²>	248.999
(<r²>)^1/2	15.780

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: HF/STO-3G

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 (2-Butanethiol, 3-methyl-)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)