CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-593.819557
Energy at 298.15K	-593.832295
Nuclear repulsion energy	308.830062

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3020	22.37
2	A	3071	3013	17.83
3	A	3064	3007	21.05
4	A	3058	3001	20.04
5	A	3057	2999	5.74
6	A	3008	2951	15.15
7	A	2984	2928	20.12
8	A	2978	2923	24.13
9	A	2974	2918	16.46
10	A	2960	2904	17.54
11	A	2948	2893	2.59
12	A	2634	2585	11.98
13	A	1450	1423	11.36
14	A	1442	1415	2.79
15	A	1441	1414	13.70
16	A	1434	1407	8.66
17	A	1420	1394	2.07
18	A	1412	1386	6.33
19	A	1365	1339	3.23
20	A	1358	1332	25.24
21	A	1338	1313	0.43
22	A	1327	1302	1.14
23	A	1270	1246	0.39
24	A	1250	1227	7.37
25	A	1220	1197	4.82
26	A	1185	1162	7.52
27	A	1163	1141	0.20
28	A	1130	1109	2.46
29	A	1075	1055	0.92
30	A	1041	1022	1.05
31	A	1000	981	2.99
32	A	948	930	6.80
33	A	932	914	5.29
34	A	875	859	5.60
35	A	846	830	2.03
36	A	791	777	6.50
37	A	774	760	3.02
38	A	724	710	2.14
39	A	447	439	0.25
40	A	399	392	0.06
41	A	372	365	1.37
42	A	258	253	0.37
43	A	251	246	0.17
44	A	209	206	0.16
45	A	200	197	2.43
46	A	166	163	20.00
47	A	100	99	0.52
48	A	76	74	5.94

Unscaled Zero Point Vibrational Energy (zpe) 34250.4 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33610.0 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 LSDA/6-31G**

A	B	C
0.15532	0.05168	0.04129

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.060	1.851	0.027
H2	-1.095	2.011	-0.322
H3	-0.044	2.044	1.115
H4	0.582	2.605	-0.459
S5	-2.176	-0.391	-0.128
H6	-2.605	-1.610	0.288
C7	-0.445	-0.590	0.404
H8	-0.375	-0.473	1.503
H9	-0.105	-1.605	0.141
C10	0.429	0.450	-0.266
H11	0.373	0.273	-1.361
C12	2.488	-1.053	-0.168
H13	3.562	-1.082	0.074
H14	2.010	-1.878	0.388
H15	2.383	-1.279	-1.244
C16	1.876	0.288	0.166
H17	2.464	1.096	-0.309
H18	1.940	0.476	1.258

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1037	1.1056	1.1030	3.0865	4.3039	2.5000	2.7712	3.4585	1.5128	2.1460	3.8681	4.6606	4.2803	4.1687	2.4923	2.6559	2.7212
H2	1.1037		1.7806	1.7842	2.6413	3.9707	2.7781	3.1656	3.7781	2.1824	2.5017	4.7168	5.6044	5.0270	4.8754	3.4692	3.6747	3.7498
H3	1.1056	1.7806		1.7846	3.4667	4.5381	2.7577	2.5682	3.7778	2.1622	3.0734	4.2013	4.8847	4.4869	4.7434	2.7699	3.0363	2.5329
H4	1.1030	1.7842	1.7846		4.0854	5.3367	3.4652	3.7733	4.3077	2.1692	2.5092	4.1346	4.7699	4.7802	4.3519	2.7265	2.4167	3.0530
S5	3.0865	2.6413	3.4667	4.0854		1.3577	1.8220	2.4312	2.4157	2.7403	2.9087	4.7105	5.7829	4.4721	4.7769	4.1189	4.8755	4.4284
H6	4.3039	3.9707	4.5381	5.3367	1.3577		2.3918	2.7828	2.5045	3.7085	3.8905	5.1434	6.1936	4.6241	5.2288	4.8680	5.7769	5.0940
C7	2.5000	2.7781	2.7577	3.4652	1.8220	2.3918		1.1070	1.1025	1.5146	2.1288	3.0235	4.0504	2.7722	3.3450	2.4927	3.4368	2.7480
H8	2.7712	3.1656	2.5682	3.7733	2.4312	2.7828	1.1070		1.7917	2.1511	3.0529	3.3648	4.2321	2.9840	3.9751	2.7259	3.7151	2.5136
H9	3.4585	3.7781	3.7778	4.3077	2.4157	2.5045	1.1025	1.7917		2.1618	2.4520	2.6687	3.7049	2.1468	2.8663	2.7402	3.7546	3.1243
C10	1.5128	2.1824	2.1622	2.1692	2.7403	3.7085	1.5146	2.1511	2.1618		1.1105	2.5509	3.5041	2.8890	2.7861	1.5194	2.1358	2.1464
H11	2.1460	2.5017	3.0734	2.5092	2.9087	3.8905	2.1288	3.0529	2.4520	1.1105		2.7661	3.7499	3.2192	2.5414	2.1430	2.4809	3.0585
C12	3.8681	4.7168	4.2013	4.1346	4.7105	5.1434	3.0235	3.3648	2.6687	2.5509	2.7661		1.1018	1.1034	1.1044	1.5113	2.1535	2.1614
H13	4.6606	5.6044	4.8847	4.7699	5.7829	6.1936	4.0504	4.2321	3.7049	3.5041	3.7499	1.1018		1.7725	1.7795	2.1740	2.4683	2.5415
H14	4.2803	5.0270	4.4869	4.7802	4.4721	4.6241	2.7722	2.9840	2.1468	2.8890	3.2192	1.1034	1.7725		1.7782	2.1811	3.0877	2.5107
H15	4.1687	4.8754	4.7434	4.3519	4.7769	5.2288	3.3450	3.9751	2.8663	2.7861	2.5414	1.1044	1.7795	1.7782		2.1681	2.5530	3.0879
C16	2.4923	3.4692	2.7699	2.7265	4.1189	4.8680	2.4927	2.7259	2.7402	1.5194	2.1430	1.5113	2.1740	2.1811	2.1681		1.1066	1.1091
H17	2.6559	3.6747	3.0363	2.4167	4.8755	5.7769	3.4368	3.7151	3.7546	2.1358	2.4809	2.1535	2.4683	3.0877	2.5530	1.1066		1.7644
H18	2.7212	3.7498	2.5329	3.0530	4.4284	5.0940	2.7480	2.5136	3.1243	2.1464	3.0585	2.1614	2.5415	2.5107	3.0879	1.1091	1.7644

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	111.337	C1	C10	H11	108.814
C1	C10	C16	110.563	H2	C1	H3	107.402
H2	C1	H4	107.914	H2	C1	C10	112.100
H3	C1	H4	107.806	H3	C1	C10	110.362
H4	C1	C10	111.078	S5	C7	H8	109.787
S5	C7	H9	108.886	S5	C7	C10	110.084
H6	S5	C7	96.471	C7	C10	H11	107.377
C7	C10	C16	110.489	H8	C7	H9	108.373
H8	C7	C10	109.292	H9	C7	C10	110.393
C10	C16	C12	114.641	C10	C16	H17	107.811
C10	C16	H18	108.479	H11	C10	C16	108.140
C12	C16	H17	109.730	C12	C16	H18	110.201
H13	C12	H14	106.990	H13	C12	H15	107.527
H13	C12	C16	111.643	H14	C12	H15	107.297
H14	C12	C16	112.119	H15	C12	C16	111.011
H17	C16	H18	105.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.423
2	H	0.159
3	H	0.137
4	H	0.136
5	S	-0.078
6	H	0.084
7	C	-0.395
8	H	0.159
9	H	0.163
10	C	-0.088
11	H	0.135
12	C	-0.434
13	H	0.142
14	H	0.137
15	H	0.143
16	C	-0.232
17	H	0.131
18	H	0.124

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

	x	y	z	Total
	1.476	-0.826	0.620	1.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.316	2.554	-1.155
y	2.554	-44.971	-1.298
z	-1.155	-1.298	-48.195

Traceless
	x	y	z
x	-2.733	2.554	-1.155
y	2.554	3.785	-1.298
z	-1.155	-1.298	-1.052

Polar
3z²-r²	-2.104
x²-y²	-4.345
xy	2.554
xz	-1.155
yz	-1.298

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

	x	y	z
x	12.812	0.384	0.147
y	0.384	10.527	-0.179
z	0.147	-0.179	8.865

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

using model chemistry: LSDA/6-31G**

States and conformations

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