CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-594.683930
Energy at 298.15K	-594.697054
HF Energy	-593.834944
Nuclear repulsion energy	315.627071

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3000	18.15
2	A	3195	2999	27.67
3	A	3188	2992	22.29
4	A	3180	2985	28.30
5	A	3173	2979	49.71
6	A	3167	2973	0.39
7	A	3113	2922	23.92
8	A	3105	2914	14.46
9	A	3099	2909	20.00
10	A	3095	2905	11.52
11	A	3082	2892	4.61
12	A	2754	2585	23.23
13	A	1581	1484	3.14
14	A	1565	1469	9.58
15	A	1563	1467	16.00
16	A	1553	1458	3.09
17	A	1550	1455	3.64
18	A	1545	1450	1.62
19	A	1484	1393	7.43
20	A	1475	1384	9.00
21	A	1466	1376	4.55
22	A	1443	1354	1.11
23	A	1407	1320	0.77
24	A	1375	1290	5.04
25	A	1315	1234	26.29
26	A	1247	1170	2.63
27	A	1225	1150	5.49
28	A	1200	1126	0.74
29	A	1131	1062	1.28
30	A	1085	1018	8.01
31	A	1021	958	2.35
32	A	1004	942	0.47
33	A	966	906	1.90
34	A	963	903	0.70
35	A	935	878	4.92
36	A	826	775	2.18
37	A	724	680	1.44
38	A	495	465	0.36
39	A	423	397	0.46
40	A	390	366	0.13
41	A	382	358	0.38
42	A	346	325	1.14
43	A	265	249	1.19
44	A	243	228	3.30
45	A	238	223	0.18
46	A	205	192	4.57
47	A	188	176	14.01
48	A	66	62	1.81

Unscaled Zero Point Vibrational Energy (zpe) 36116.5 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 33899.0 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 MP3/6-31G*

A	B	C
0.12296	0.07070	0.04803

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.192	-1.647	0.134
H2	-2.095	-2.040	-0.344
H3	-0.362	-2.311	-0.117
H4	-1.340	-1.689	1.220
C5	0.546	1.866	-0.020
H6	-0.263	2.503	0.349
H7	1.479	2.235	0.417
H8	0.614	1.977	-1.107
S9	1.766	-0.620	-0.113
H10	2.685	0.182	0.451
C11	0.307	0.404	0.354
H12	0.181	0.323	1.441
C13	-0.943	-0.202	-0.314
H14	-0.767	-0.199	-1.399
C15	-2.191	0.644	-0.029
H16	-2.345	0.756	1.051
H17	-2.129	1.641	-0.471
H18	-3.077	0.153	-0.442

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0947	1.0926	1.0964	3.9229	4.2581	4.7207	4.2354	3.1415	4.2992	2.5500	2.7337	1.5335	2.1513	2.5045	2.8184	3.4724	2.6687
H2	1.0947		1.7691	1.7718	4.7267	4.9475	5.6241	4.9052	4.1207	5.3314	3.4972	3.7349	2.1698	2.5034	2.7045	3.1350	3.6839	2.4045
H3	1.0926	1.7691		1.7699	4.2752	4.8368	4.9328	4.5070	2.7175	3.9775	2.8349	3.1073	2.1963	2.5029	3.4760	3.8343	4.3435	3.6803
H4	1.0964	1.7718	1.7699		4.2114	4.4148	4.8979	4.7617	3.5453	4.5052	2.8004	2.5319	2.1729	3.0670	2.7795	2.6486	3.8175	3.0282
C5	3.9229	4.7267	4.2752	4.2114		1.0936	1.0942	1.0946	2.7708	2.7625	1.5284	2.1563	2.5653	2.8088	2.9973	3.2769	2.7225	4.0300
H6	4.2581	4.9475	4.8368	4.4148	1.0936		1.7635	1.7793	3.7524	3.7526	2.1748	2.4781	2.8665	3.2570	2.7045	2.8071	2.2134	3.7509
H7	4.7207	5.6241	4.9328	4.8979	1.0942	1.7635		1.7712	2.9176	2.3805	2.1750	2.5275	3.5125	3.7768	4.0243	4.1486	3.7631	5.0823
H8	4.2354	4.9052	4.5070	4.7617	1.0946	1.7793	1.7712		3.0098	3.1522	2.1691	3.0683	2.7932	2.5937	3.2874	3.8607	2.8362	4.1707
S9	3.1415	4.1207	2.7175	3.5453	2.7708	3.7524	2.9176	3.0098		1.3442	1.8428	2.4112	2.7487	2.8718	4.1546	4.4886	4.5183	4.9152
H10	4.2992	5.3314	3.9775	4.5052	2.7625	3.7526	2.3805	3.1522	1.3442		2.3905	2.6959	3.7279	3.9351	4.9209	5.0977	5.1143	5.8308
C11	2.5500	3.4972	2.8349	2.8004	1.5284	2.1748	2.1750	2.1691	1.8428	2.3905		1.0965	1.5412	2.1423	2.5380	2.7641	2.8543	3.4852
H12	2.7337	3.7349	3.1073	2.5319	2.1563	2.4781	2.5275	3.0683	2.4112	2.6959	1.0965		2.1486	3.0385	2.8084	2.5921	3.2758	3.7667
C13	1.5335	2.1698	2.1963	2.1729	2.5653	2.8665	3.5125	2.7932	2.7487	3.7279	1.5412	2.1486		1.0993	1.5338	2.1782	2.1973	2.1667
H14	2.1513	2.5034	2.5029	3.0670	2.8088	3.2570	3.7768	2.5937	2.8718	3.9351	2.1423	3.0385	1.0993		2.1481	3.0666	2.4704	2.5246
C15	2.5045	2.7045	3.4760	2.7795	2.9973	2.7045	4.0243	3.2874	4.1546	4.9209	2.5380	2.8084	1.5338	2.1481		1.0967	1.0926	1.0945
H16	2.8184	3.1350	3.8343	2.6486	3.2769	2.8071	4.1486	3.8607	4.4886	5.0977	2.7641	2.5921	2.1782	3.0666	1.0967		1.7743	1.7695
H17	3.4724	3.6839	4.3435	3.8175	2.7225	2.2134	3.7631	2.8362	4.5183	5.1143	2.8543	3.2758	2.1973	2.4704	1.0926	1.7743		1.7649
H18	2.6687	2.4045	3.6803	3.0282	4.0300	3.7509	5.0823	4.1707	4.9152	5.8308	3.4852	3.7667	2.1667	2.5246	1.0945	1.7695	1.7649

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	112.057	C1	C13	H14	108.468
C1	C13	C15	109.468	H2	C1	H3	107.963
H2	C1	H4	107.920	H2	C1	C13	110.176
H3	C1	H4	107.900	H3	C1	C13	112.418
H4	C1	C13	110.317	C5	C11	S9	110.203
C5	C11	H12	109.363	C5	C11	C13	113.375
H6	C5	H7	107.430	H6	C5	H8	108.809
H6	C5	C11	110.999	H7	C5	H8	108.037
H7	C5	C11	110.973	H8	C5	C11	110.481
S9	C11	H12	107.506	S9	C11	C13	108.303
H10	S9	C11	95.925	C11	C13	H14	107.266
C11	C13	C15	111.246	H12	C11	C13	107.899
C13	C15	H16	110.700	C13	C15	H17	112.483
C13	C15	H18	109.916	H14	C13	C15	108.202
H16	C15	H17	108.271	H16	C15	H18	107.706
H17	C15	H18	107.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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