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	-591.498459
Energy at 298.15K	-591.511487
HF Energy	-590.912524
Nuclear repulsion energy	304.078439

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	3170	3016	19.26
2	A	3161	3007	18.48
3	A	3160	3006	42.99
4	A	3152	2999	26.86
5	A	3148	2995	18.44
6	A	3112	2960	13.23
7	A	3101	2950	16.56
8	A	3084	2934	19.51
9	A	3082	2931	8.50
10	A	3075	2926	11.01
11	A	3068	2918	11.50
12	A	2780	2645	11.42
13	A	1609	1530	7.85
14	A	1602	1524	7.71
15	A	1601	1523	7.21
16	A	1599	1521	1.72
17	A	1583	1506	3.33
18	A	1575	1498	7.41
19	A	1494	1421	0.61
20	A	1492	1419	14.06
21	A	1440	1370	2.06
22	A	1422	1353	1.29
23	A	1396	1328	0.91
24	A	1377	1310	11.65
25	A	1340	1275	6.65
26	A	1295	1232	3.77
27	A	1222	1163	0.36
28	A	1189	1131	2.91
29	A	1133	1078	2.23
30	A	1068	1016	3.70
31	A	1045	994	4.07
32	A	1029	979	4.92
33	A	960	913	0.22
34	A	923	878	4.07
35	A	900	856	0.77
36	A	837	796	2.72
37	A	787	748	6.13
38	A	736	700	1.30
39	A	470	447	0.14
40	A	408	388	0.03
41	A	395	376	0.81
42	A	270	257	0.16
43	A	250	237	0.76
44	A	226	215	0.19
45	A	209	199	1.95
46	A	168	160	19.01
47	A	106	101	0.24
48	A	68	65	9.03

Unscaled Zero Point Vibrational Energy (zpe) 36157.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34396.2 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 MP2/3-21G*

A	B	C
0.14675	0.04977	0.03984

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.917	0.001
H2	-1.030	2.089	-0.336
H3	0.055	2.138	1.073
H4	0.661	2.605	-0.535
S5	-2.213	-0.415	-0.170
H6	-2.702	-1.477	0.482
C7	-0.496	-0.541	0.489
H8	-0.490	-0.302	1.558
H9	-0.143	-1.564	0.344
C10	0.436	0.451	-0.253
H11	0.377	0.240	-1.329
C12	2.521	-1.109	-0.214
H13	3.576	-1.158	0.077
H14	2.000	-1.946	0.260
H15	2.456	-1.232	-1.301
C16	1.907	0.252	0.205
H17	2.509	1.060	-0.232
H18	1.954	0.366	1.297

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0947	1.0970	1.0960	3.2170	4.3627	2.5532	2.7540	3.5006	1.5501	2.1735	3.9460	4.7191	4.3590	4.2018	2.5421	2.6636	2.8129
H2	1.0947		1.7790	1.7793	2.7739	4.0222	2.8068	3.0974	3.8204	2.1993	2.5272	4.7806	5.6510	5.0814	4.9109	3.5068	3.6868	3.8128
H3	1.0970	1.7790		1.7809	3.6341	4.5847	2.7966	2.5468	3.7788	2.1791	3.0791	4.2762	4.9256	4.5966	4.7712	2.7829	2.9813	2.6069
H4	1.0960	1.7793	1.7809		4.1847	5.3857	3.5046	3.7624	4.3364	2.1839	2.5115	4.1667	4.7999	4.8108	4.3054	2.7643	2.4277	3.1688
S5	3.2170	2.7739	3.6341	4.1847		1.3388	1.8431	2.4431	2.4231	2.7879	2.9120	4.7848	5.8419	4.5033	4.8733	4.1908	4.9470	4.4860
H6	4.3627	4.0222	4.5847	5.3857	1.3388		2.3962	2.7263	2.5642	3.7553	3.9631	5.2818	6.2992	4.7303	5.4631	4.9306	5.8392	5.0732
C7	2.5532	2.8068	2.7966	3.5046	1.8431	2.3962		1.0954	1.0927	1.5498	2.1625	3.1498	4.1396	2.8740	3.5213	2.5467	3.4801	2.7347
H8	2.7540	3.0974	2.5468	3.7624	2.4431	2.7263	1.0954		1.7849	2.1683	3.0627	3.5854	4.4111	3.2534	4.2092	2.8075	3.7483	2.5465
H9	3.5006	3.8204	3.7788	4.3364	2.4231	2.5642	1.0927	1.7849		2.1804	2.5152	2.7595	3.7507	2.1782	3.0942	2.7425	3.7750	3.0051
C10	1.5501	2.1993	2.1791	2.1839	2.7879	3.7553	1.5498	2.1683	2.1804		1.0989	2.6050	3.5445	2.9086	2.8314	1.5543	2.1606	2.1711
H11	2.1735	2.5272	3.0791	2.5115	2.9120	3.9631	2.1625	3.0627	2.5152	1.0989		2.7677	3.7639	3.1529	2.5477	2.1674	2.5340	3.0661
C12	3.9460	4.7806	4.2762	4.1667	4.7848	5.2818	3.1498	3.5854	2.7595	2.6050	2.7677		1.0957	1.0943	1.0959	1.5507	2.1696	2.1871
H13	4.7191	5.6510	4.9256	4.7999	5.8419	6.2992	4.1396	4.4111	3.7507	3.5445	3.7639	1.0957		1.7718	1.7772	2.1886	2.4814	2.5390
H14	4.3590	5.0814	4.5966	4.8108	4.5033	4.7303	2.8740	3.2534	2.1782	2.9086	3.1529	1.0943	1.7718		1.7769	2.2008	3.0889	2.5350
H15	4.2018	4.9109	4.7712	4.3054	4.8733	5.4631	3.5213	4.2092	3.0942	2.8314	2.5477	1.0959	1.7772	1.7769		2.1846	2.5298	3.0918
C16	2.5421	3.5068	2.7829	2.7643	4.1908	4.9306	2.5467	2.8075	2.7425	1.5543	2.1674	1.5507	2.1886	2.2008	2.1846		1.0984	1.0989
H17	2.6636	3.6868	2.9813	2.4277	4.9470	5.8392	3.4801	3.7483	3.7750	2.1606	2.5340	2.1696	2.4814	3.0889	2.5298	1.0984		1.7688
H18	2.8129	3.8128	2.6069	3.1688	4.4860	5.0732	2.7347	2.5465	3.0051	2.1711	3.0661	2.1871	2.5390	2.5350	3.0918	1.0989	1.7688

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.904	C1	C10	H11	109.083
C1	C10	C16	109.946	H2	C1	H3	108.522
H2	C1	H4	108.622	H2	C1	C10	111.352
H3	C1	H4	108.601	H3	C1	C10	109.624
H4	C1	C10	110.059	S5	C7	H8	109.862
S5	C7	H9	108.541	S5	C7	C10	110.209
H6	S5	C7	96.429	C7	C10	H11	108.255
C7	C10	C16	110.260	H8	C7	H9	109.316
H8	C7	C10	108.898	H9	C7	C10	110.003
C10	C16	C12	114.061	C10	C16	H17	107.844
C10	C16	H18	108.616	H11	C10	C16	108.329
C12	C16	H17	108.767	C12	C16	H18	110.096
H13	C12	H14	108.005	H13	C12	H15	108.372
H13	C12	C16	110.399	H14	C12	H15	108.442
H14	C12	C16	111.456	H15	C12	C16	110.076
H17	C16	H18	107.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

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-Butanethiol, 2-methyl-)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)