CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.468042
Energy at 298.15K	-595.480737
Nuclear repulsion energy	313.539866

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3021	24.99
2	A	3068	3017	32.18
3	A	3067	3017	20.51
4	A	3056	3006	33.29
5	A	3054	3003	44.55
6	A	3048	2998	1.04
7	A	2986	2936	20.55
8	A	2983	2934	44.32
9	A	2978	2929	15.59
10	A	2977	2928	7.78
11	A	2956	2907	3.43
12	A	2613	2570	28.35
13	A	1499	1474	3.66
14	A	1486	1462	3.75
15	A	1482	1457	20.59
16	A	1472	1448	1.84
17	A	1469	1445	4.74
18	A	1464	1440	1.23
19	A	1400	1376	5.78
20	A	1387	1364	9.64
21	A	1377	1354	3.31
22	A	1350	1328	0.64
23	A	1317	1296	0.63
24	A	1290	1268	3.90
25	A	1224	1204	30.37
26	A	1172	1153	2.79
27	A	1153	1133	8.98
28	A	1130	1112	0.76
29	A	1068	1050	1.55
30	A	1017	1001	11.81
31	A	965	949	3.59
32	A	949	933	0.75
33	A	912	897	1.50
34	A	909	894	2.11
35	A	876	862	3.33
36	A	774	761	3.09
37	A	670	659	2.94
38	A	466	458	0.51
39	A	394	387	0.71
40	A	362	356	0.16
41	A	354	348	0.31
42	A	326	321	1.50
43	A	246	242	1.43
44	A	235	231	2.05
45	A	224	220	0.17
46	A	195	192	2.76
47	A	170	167	15.62
48	A	61	60	1.65

Unscaled Zero Point Vibrational Energy (zpe) 34350.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33783.9 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 PBEPBEultrafine/6-31G*

A	B	C
0.12133	0.06999	0.04741

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.172	-1.659	0.101
H2	-2.079	-2.066	-0.378
H3	-0.325	-2.306	-0.183
H4	-1.303	-1.741	1.195
C5	0.554	1.882	-0.051
H6	-0.276	2.533	0.272
H7	1.474	2.270	0.417
H8	0.666	1.972	-1.146
S9	1.773	-0.630	-0.089
H10	2.708	0.236	0.387
C11	0.298	0.426	0.351
H12	0.171	0.362	1.449
C13	-0.955	-0.194	-0.316
H14	-0.791	-0.162	-1.412
C15	-2.218	0.627	0.007
H16	-2.380	0.693	1.098
H17	-2.172	1.653	-0.394
H18	-3.108	0.141	-0.431

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1038	1.1025	1.1055	3.9421	4.2902	4.7478	4.2563	3.1254	4.3272	2.5638	2.7761	1.5387	2.1617	2.5164	2.8270	3.4951	2.6969
H2	1.1038		1.7819	1.7842	4.7564	4.9820	5.6621	4.9425	4.1218	5.3667	3.5206	3.7809	2.1842	2.5203	2.7236	3.1436	3.7196	2.4354
H3	1.1025	1.7819		1.7821	4.2807	4.8603	4.9533	4.4954	2.6869	3.9976	2.8527	3.1664	2.2082	2.5144	3.4963	3.8552	4.3735	3.7143
H4	1.1055	1.7842	1.7821		4.2573	4.4910	4.9402	4.8104	3.5139	4.5440	2.8234	2.5803	2.1900	3.0902	2.8031	2.6636	3.8467	3.0729
C5	3.9421	4.7564	4.2807	4.2573		1.1038	1.1034	1.1036	2.7920	2.7464	1.5316	2.1698	2.5799	2.7994	3.0433	3.3679	2.7567	4.0717
H6	4.2902	4.9820	4.8603	4.4910	1.1038		1.7761	1.7924	3.7860	3.7680	2.1849	2.5094	2.8709	3.2194	2.7337	2.9140	2.1936	3.7721
H7	4.7478	5.6621	4.9533	4.9402	1.1034	1.7761		1.7847	2.9589	2.3797	2.1880	2.5307	3.5372	3.7937	4.0622	4.2197	3.7859	5.1228
H8	4.2563	4.9425	4.4954	4.8104	1.1036	1.7924	1.7847		3.0187	3.0882	2.1831	3.0935	2.8299	2.5976	3.3841	3.9933	2.9525	4.2543
S9	3.1254	4.1218	2.6869	3.5139	2.7920	3.7860	2.9589	3.0187		1.3599	1.8670	2.4325	2.7726	2.9228	4.1857	4.5179	4.5680	4.9532
H10	4.3272	5.3667	3.9976	4.5440	2.7464	3.7680	2.3797	3.0882	1.3599		2.4179	2.7534	3.7550	3.9544	4.9565	5.1580	5.1413	5.8737
C11	2.5638	3.5206	2.8527	2.8234	1.5316	2.1849	2.1880	2.1831	1.8670	2.4179		1.1068	1.5495	2.1542	2.5477	2.7931	2.8566	3.5059
H12	2.7761	3.7809	3.1664	2.5803	2.1698	2.5094	2.5307	3.0935	2.4325	2.7534	1.1068		2.1660	3.0633	2.8034	2.5962	3.2485	3.7855
C13	1.5387	2.1842	2.2082	2.1900	2.5799	2.8709	3.5372	2.8299	2.7726	3.7550	1.5495	2.1660		1.1088	1.5402	2.1945	2.2126	2.1811
H14	2.1617	2.5203	2.5144	3.0902	2.7994	3.2194	3.7937	2.5976	2.9228	3.9544	2.1542	3.0633	1.1088		2.1613	3.0915	2.4972	2.5341
C15	2.5164	2.7236	3.4963	2.8031	3.0433	2.7337	4.0622	3.3841	4.1857	4.9565	2.5477	2.8034	1.5402	2.1613		1.1058	1.1021	1.1036
H16	2.8270	3.1436	3.8552	2.6636	3.3679	2.9140	4.2197	3.9933	4.5179	5.1580	2.7931	2.5962	2.1945	3.0915	1.1058		1.7866	1.7809
H17	3.4951	3.7196	4.3735	3.8467	2.7567	2.1936	3.7859	2.9525	4.5680	5.1413	2.8566	3.2485	2.2126	2.4972	1.1021	1.7866		1.7779
H18	2.6969	2.4354	3.7143	3.0729	4.0717	3.7721	5.1228	4.2543	4.9532	5.8737	3.5059	3.7855	2.1811	2.5341	1.1036	1.7809	1.7779

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	112.238	C1	C13	H14	108.381
C1	C13	C15	109.637	H2	C1	H3	107.736
H2	C1	H4	107.720	H2	C1	C13	110.417
H3	C1	H4	107.624	H3	C1	C13	112.398
H4	C1	C13	110.766	C5	C11	S9	110.083
C5	C11	H12	109.594	C5	C11	C13	113.721
H6	C5	H7	107.160	H6	C5	H8	108.586
H6	C5	C11	110.959	H7	C5	H8	107.935
H7	C5	C11	111.231	H8	C5	C11	110.828
S9	C11	H12	106.971	S9	C11	C13	108.133
H10	S9	C11	95.776	C11	C13	H14	107.100
C11	C13	C15	111.091	H12	C11	C13	108.099
C13	C15	H16	111.003	C13	C15	H17	112.679
C13	C15	H18	110.079	H14	C13	C15	108.247
H16	C15	H17	108.027	H16	C15	H18	107.423
H17	C15	H18	107.421

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.493
2	H	0.156
3	H	0.186
4	H	0.157
5	C	-0.486
6	H	0.168
7	H	0.159
8	H	0.177
9	S	-0.104
10	H	0.096
11	C	-0.245
12	H	0.175
13	C	-0.094
14	H	0.156
15	C	-0.489
16	H	0.156
17	H	0.162
18	H	0.162

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

	x	y	z	Total
	-0.959	1.447	0.564	1.825
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.409	2.896	1.578
y	2.896	-47.765	0.697
z	1.578	0.697	-47.985

Traceless
	x	y	z
x	1.466	2.896	1.578
y	2.896	-0.568	0.697
z	1.578	0.697	-0.898

Polar
3z²-r²	-1.797
x²-y²	1.356
xy	2.896
xz	1.578
yz	0.697

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

	x	y	z
x	12.395	-0.237	0.058
y	-0.237	10.885	0.222
z	0.058	0.222	8.593

<r²> (average value of r²) Å²

<r²>	252.167
(<r²>)^1/2	15.880

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

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

States and conformations

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