CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-594.737479
Energy at 298.15K	-594.750410
HF Energy	-593.871296
Nuclear repulsion energy	305.350944

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3033	38.93
2	A	3183	3032	9.52
3	A	3174	3023	26.32
4	A	3169	3018	33.53
5	A	3167	3016	7.71
6	A	3120	2972	18.79
7	A	3087	2941	26.50
8	A	3081	2934	18.00
9	A	3074	2928	29.59
10	A	3068	2922	18.11
11	A	3062	2917	7.77
12	A	2775	2643	6.61
13	A	1505	1433	6.41
14	A	1497	1426	12.07
15	A	1497	1426	1.94
16	A	1495	1424	2.27
17	A	1478	1407	2.22
18	A	1473	1403	4.10
19	A	1414	1347	1.93
20	A	1410	1343	7.51
21	A	1388	1322	1.77
22	A	1376	1311	1.06
23	A	1326	1263	1.86
24	A	1305	1243	8.21
25	A	1271	1210	6.23
26	A	1232	1173	7.34
27	A	1195	1139	0.49
28	A	1162	1107	2.61
29	A	1104	1051	1.00
30	A	1070	1019	0.60
31	A	1040	990	1.67
32	A	983	936	3.34
33	A	958	913	1.50
34	A	908	865	3.52
35	A	879	837	0.76
36	A	809	771	2.12
37	A	803	765	3.76
38	A	740	705	0.79
39	A	458	437	0.09
40	A	405	386	0.04
41	A	384	366	0.86
42	A	261	249	0.50
43	A	254	242	0.12
44	A	217	207	0.08
45	A	204	195	1.60
46	A	169	161	16.33
47	A	103	98	0.68
48	A	64	61	4.90

Unscaled Zero Point Vibrational Energy (zpe) 35488.4 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 33802.7 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/cc-pVDZ

A	B	C
0.14961	0.05032	0.04019

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.895	0.021
H2	-1.038	2.088	-0.337
H3	0.009	2.099	1.106
H4	0.661	2.612	-0.475
S5	-2.209	-0.402	-0.152
H6	-2.660	-1.533	0.426
C7	-0.475	-0.564	0.441
H8	-0.439	-0.402	1.534
H9	-0.136	-1.590	0.228
C10	0.434	0.455	-0.258
H11	0.372	0.269	-1.349
C12	2.506	-1.095	-0.185
H13	3.584	-1.115	0.045
H14	2.036	-1.922	0.372
H15	2.388	-1.303	-1.263
C16	1.898	0.264	0.176
H17	2.497	1.063	-0.300
H18	1.972	0.432	1.268

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1018	1.1050	1.1031	3.1809	4.3489	2.5367	2.7831	3.4924	1.5331	2.1604	3.9153	4.6911	4.3465	4.2001	2.5180	2.6646	2.7638
H2	1.1018		1.7835	1.7834	2.7570	4.0402	2.8204	3.1719	3.8282	2.1997	2.5137	4.7656	5.6364	5.1020	4.9080	3.4945	3.6808	3.7919
H3	1.1050	1.7835		1.7859	3.5715	4.5586	2.7877	2.5769	3.7948	2.1783	3.0838	4.2551	4.9236	4.5628	4.7800	2.7936	3.0399	2.5804
H4	1.1031	1.7834	1.7859		4.1741	5.3875	3.4960	3.7861	4.3345	2.1803	2.5178	4.1512	4.7657	4.8134	4.3513	2.7333	2.4091	3.0840
S5	3.1809	2.7570	3.5715	4.1741		1.3483	1.8391	2.4444	2.4187	2.7799	2.9225	4.7654	5.8399	4.5394	4.8140	4.1735	4.9306	4.4934
H6	4.3489	4.0402	4.5586	5.3875	1.3483		2.3898	2.7278	2.5319	3.7405	3.9482	5.2204	6.2696	4.7127	5.3277	4.9061	5.8190	5.1018
C7	2.5367	2.8204	2.7877	3.4960	1.8391	2.3898		1.1056	1.1009	1.5342	2.1485	3.0925	4.1160	2.8561	3.4131	2.5281	3.4688	2.7690
H8	2.7831	3.1719	2.5769	3.7861	2.4444	2.7278	1.1056		1.7911	2.1696	3.0691	3.4800	4.3488	3.1287	4.0777	2.7843	3.7589	2.5652
H9	3.4924	3.8282	3.7948	4.3345	2.4187	2.5319	1.1009	1.7911		2.1775	2.4898	2.7199	3.7550	2.2027	2.9458	2.7529	3.7749	3.1009
C10	1.5331	2.1997	2.1783	2.1803	2.7799	3.7405	1.5342	2.1696	2.1775		1.1086	2.5886	3.5328	2.9348	2.8141	1.5391	2.1514	2.1666
H11	2.1604	2.5137	3.0838	2.5178	2.9225	3.9482	2.1485	3.0691	2.4898	1.1086		2.7870	3.7651	3.2449	2.5576	2.1573	2.4997	3.0717
C12	3.9153	4.7656	4.2551	4.1512	4.7654	5.2204	3.0925	3.4800	2.7199	2.5886	2.7870		1.1026	1.1021	1.1040	1.5316	2.1609	2.1749
H13	4.6911	5.6364	4.9236	4.7657	5.8399	6.2696	4.1160	4.3488	3.7550	3.5328	3.7651	1.1026		1.7755	1.7825	2.1820	2.4587	2.5476
H14	4.3465	5.1020	4.5628	4.8134	4.5394	4.7127	2.8561	3.1287	2.2027	2.9348	3.2449	1.1021	1.7755		1.7831	2.1988	3.0938	2.5199
H15	4.2001	4.9080	4.7800	4.3513	4.8140	5.3277	3.4131	4.0777	2.9458	2.8141	2.5576	1.1040	1.7825	1.7831		2.1829	2.5570	3.0970
C16	2.5180	3.4945	2.7936	2.7333	4.1735	4.9061	2.5281	2.7843	2.7529	1.5391	2.1573	1.5316	2.1820	2.1988	2.1829		1.1058	1.1077
H17	2.6646	3.6808	3.0399	2.4091	4.9306	5.8190	3.4688	3.7589	3.7749	2.1514	2.4997	2.1609	2.4587	3.0938	2.5570	1.1058		1.7692
H18	2.7638	3.7919	2.5804	3.0840	4.4934	5.1018	2.7690	2.5652	3.1009	2.1666	3.0717	2.1749	2.5476	2.5199	3.0970	1.1077	1.7692

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	111.580	C1	C10	H11	108.660
C1	C10	C16	110.087	H2	C1	H3	107.839
H2	C1	H4	107.962	H2	C1	C10	112.154
H3	C1	H4	107.948	H3	C1	C10	110.260
H4	C1	C10	110.534	S5	C7	H8	109.697
S5	C7	H9	108.069	S5	C7	C10	110.667
H6	S5	C7	95.914	C7	C10	H11	107.682
C7	C10	C16	110.686	H8	C7	H9	108.531
H8	C7	C10	109.475	H9	C7	C10	110.362
C10	C16	C12	114.910	C10	C16	H17	107.731
C10	C16	H18	108.791	H11	C10	C16	108.027
C12	C16	H17	108.960	C12	C16	H18	109.941
H13	C12	H14	107.285	H13	C12	H15	107.758
H13	C12	C16	110.804	H14	C12	H15	107.846
H14	C12	C16	112.172	H15	C12	C16	110.788
H17	C16	H18	106.126

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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