CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.105417
Energy at 298.15K	-45.118302
HF Energy	-44.357882
Nuclear repulsion energy	141.860980

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3028	28.55
2	A	3183	3022	30.29
3	A	3180	3019	72.99
4	A	3175	3015	36.81
5	A	3172	3012	22.78
6	A	3139	2981	19.99
7	A	3105	2948	28.08
8	A	3097	2941	19.17
9	A	3082	2926	21.36
10	A	3077	2922	58.37
11	A	3075	2919	5.79
12	A	2755	2615	15.11
13	A	1536	1459	10.39
14	A	1532	1455	13.36
15	A	1526	1449	4.61
16	A	1523	1446	1.88
17	A	1513	1436	1.51
18	A	1504	1428	7.20
19	A	1449	1376	2.40
20	A	1446	1372	12.32
21	A	1416	1344	1.63
22	A	1411	1339	2.35
23	A	1350	1281	2.25
24	A	1336	1269	12.64
25	A	1301	1235	5.26
26	A	1255	1192	6.90
27	A	1209	1148	0.60
28	A	1173	1114	2.91
29	A	1119	1062	2.07
30	A	1078	1023	0.78
31	A	1055	1002	2.48
32	A	998	948	6.53
33	A	967	918	1.82
34	A	923	877	5.39
35	A	893	848	1.97
36	A	814	773	0.57
37	A	807	766	7.80
38	A	742	705	1.51
39	A	459	435	0.16
40	A	405	385	0.07
41	A	385	366	1.19
42	A	261	248	0.63
43	A	243	230	0.26
44	A	211	200	0.36
45	A	205	194	1.45
46	A	164	156	27.32
47	A	103	97	1.12
48	A	70	66	4.99

Unscaled Zero Point Vibrational Energy (zpe) 35805.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 33993.9 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/CEP-31G*

A	B	C
0.14834	0.04987	0.03977

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	1.800	0.015
H2	-1.589	1.898	-0.392
H3	-0.616	1.968	1.107
H4	0.053	2.598	-0.430
S5	-2.508	-0.715	-0.245
H6	-2.827	-1.948	0.213
C7	-0.766	-0.723	0.371
H8	-0.760	-0.595	1.469
H9	-0.323	-1.700	0.119
C10	0.046	0.414	-0.288
H11	0.037	0.249	-1.383
C12	2.281	-0.920	-0.164
H13	3.357	-0.810	0.063
H14	1.908	-1.789	0.407
H15	2.179	-1.149	-1.241
C16	1.518	0.377	0.194
H17	2.042	1.237	-0.265
H18	1.543	0.539	1.290

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1032	1.1062	1.1051	3.1868	4.3799	2.5553	2.8086	3.5094	1.5455	2.1735	3.9428	4.7135	4.3773	4.2210	2.5311	2.6845	2.7699
H2	1.1032		1.7879	1.7856	2.7742	4.0852	2.8512	3.2199	3.8482	2.2106	2.5191	4.7928	5.6570	5.1440	4.9198	3.5083	3.6927	3.8058
H3	1.1062	1.7879		1.7907	3.5508	4.5847	2.7941	2.5931	3.8101	2.1907	3.0956	4.2840	4.9594	4.5802	4.8004	2.8142	3.0794	2.5961
H4	1.1051	1.7856	1.7907		4.1920	5.4197	3.5131	3.8035	4.3490	2.1888	2.5352	4.1728	4.7721	4.8357	4.3836	2.7326	2.4154	3.0689
S5	3.1868	2.7742	3.5508	4.1920		1.3531	1.8478	2.4514	2.4242	2.7928	2.9498	4.7939	5.8734	4.5914	4.8115	4.1943	4.9510	4.5097
H6	4.3799	4.0852	4.5847	5.4197	1.3531		2.4024	2.7707	2.5180	3.7525	3.9466	5.2235	6.2888	4.7416	5.2740	4.9273	5.8373	5.1413
C7	2.5553	2.8512	2.7941	3.5131	1.8478	2.4024		1.1059	1.1018	1.5445	2.1601	3.0996	4.1349	2.8789	3.3844	2.5408	3.4827	2.7868
H8	2.8086	3.2199	2.5931	3.8035	2.4514	2.7707	1.1059		1.7987	2.1807	3.0798	3.4670	4.3556	3.1101	4.0364	2.7857	3.7705	2.5732
H9	3.5094	3.8482	3.8101	4.3490	2.4242	2.5180	1.1018	1.7987		2.1837	2.4865	2.7324	3.7857	2.2513	2.9005	2.7759	3.7898	3.1403
C10	1.5455	2.2106	2.1907	2.1888	2.7928	3.7525	1.5445	2.1807	2.1837		1.1080	2.6058	3.5471	2.9668	2.8110	1.5489	2.1590	2.1782
H11	2.1735	2.5191	3.0956	2.5352	2.9498	3.9466	2.1601	3.0798	2.4865	1.1080		2.8088	3.7729	3.2952	2.5620	2.1671	2.4992	3.0817
C12	3.9428	4.7928	4.2840	4.1728	4.7939	5.2235	3.0996	3.4670	2.7324	2.6058	2.8088		1.1049	1.1038	1.1057	1.5471	2.1729	2.1877
H13	4.7135	5.6570	4.9594	4.7721	5.8734	6.2888	4.1349	4.3556	3.7857	3.5471	3.7729	1.1049		1.7812	1.7890	2.1929	2.4552	2.5719
H14	4.3773	5.1440	4.5802	4.8357	4.5914	4.7416	2.8789	3.1101	2.2513	2.9668	3.2952	1.1038	1.7812		1.7884	2.2108	3.1022	2.5156
H15	4.2210	4.9198	4.8004	4.3836	4.8115	5.2740	3.3844	4.0364	2.9005	2.8110	2.5620	1.1057	1.7890	1.7884		2.1964	2.5812	3.1075
C16	2.5311	3.5083	2.8142	2.7326	4.1943	4.9273	2.5408	2.7857	2.7759	1.5489	2.1671	1.5471	2.1929	2.2108	2.1964		1.1069	1.1081
H17	2.6845	3.6927	3.0794	2.4154	4.9510	5.8373	3.4827	3.7705	3.7898	2.1590	2.4992	2.1729	2.4552	3.1022	2.5812	1.1069		1.7762
H18	2.7699	3.8058	2.5961	3.0689	4.5097	5.1413	2.7868	2.5732	3.1403	2.1782	3.0817	2.1877	2.5719	2.5156	3.1075	1.1081	1.7762

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	111.576	C1	C10	H11	108.880
C1	C10	C16	109.764	H2	C1	H3	108.037
H2	C1	H4	107.915	H2	C1	C10	112.071
H3	C1	H4	108.149	H3	C1	C10	110.317
H4	C1	C10	110.227	S5	C7	H8	109.612
S5	C7	H9	107.852	S5	C7	C10	110.510
H6	S5	C7	96.040	C7	C10	H11	107.920
C7	C10	C16	110.446	H8	C7	H9	109.123
H8	C7	C10	109.618	H9	C7	C10	110.093
C10	C16	C12	114.635	C10	C16	H17	107.603
C10	C16	H18	109.001	H11	C10	C16	108.162
C12	C16	H17	108.786	C12	C16	H18	109.865
H13	C12	H14	107.499	H13	C12	H15	108.050
H13	C12	C16	110.449	H14	C12	H15	108.081
H14	C12	C16	111.933	H15	C12	C16	110.681
H17	C16	H18	106.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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 (1-Butanethiol, 2-methyl-)

using model chemistry: MP2/CEP-31G*

States and conformations

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