CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-595.601750
Energy at 298.15K	-595.614691
HF Energy	-595.601750
Nuclear repulsion energy	315.956570

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3012	25.43
2	A	3151	3008	27.61
3	A	3147	3005	20.49
4	A	3140	2998	28.28
5	A	3134	2993	51.68
6	A	3129	2988	1.73
7	A	3065	2927	31.03
8	A	3060	2922	20.07
9	A	3055	2917	24.75
10	A	3052	2914	20.39
11	A	3039	2902	3.53
12	A	2727	2604	12.50
13	A	1523	1454	3.63
14	A	1507	1439	8.06
15	A	1503	1435	26.78
16	A	1492	1425	2.40
17	A	1490	1422	4.83
18	A	1484	1417	1.93
19	A	1425	1361	9.62
20	A	1415	1351	13.61
21	A	1406	1342	5.86
22	A	1385	1322	1.07
23	A	1349	1288	0.61
24	A	1320	1260	3.38
25	A	1256	1200	27.04
26	A	1208	1153	2.80
27	A	1182	1128	6.48
28	A	1164	1112	0.79
29	A	1100	1050	1.41
30	A	1049	1001	11.84
31	A	989	944	2.95
32	A	974	930	0.60
33	A	939	897	1.84
34	A	932	890	1.28
35	A	904	863	4.57
36	A	804	767	3.21
37	A	702	670	2.25
38	A	482	460	0.45
39	A	409	390	0.64
40	A	377	360	0.17
41	A	370	353	0.37
42	A	336	321	1.30
43	A	254	242	1.29
44	A	239	228	2.25
45	A	230	219	0.15
46	A	199	190	2.58
47	A	175	167	15.81
48	A	62	60	1.86

Unscaled Zero Point Vibrational Energy (zpe) 35242.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33649.5 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 HSEh1PBE/6-31+G**

A	B	C
0.12310	0.07105	0.04816

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.292	-1.531	0.066
H2	-2.227	-1.812	-0.423
H3	-0.511	-2.232	-0.226
H4	-1.427	-1.575	1.148
C5	0.815	1.717	-0.073
H6	0.039	2.424	0.225
H7	1.752	1.995	0.413
H8	0.945	1.759	-1.156
S9	1.513	-0.683	-0.077
H10	2.411	-0.329	0.456
C11	0.424	0.285	0.336
H12	0.288	0.252	1.422
C13	-0.900	-0.108	-0.346
H14	-0.769	-0.070	-1.430
C15	-2.020	0.851	0.068
H16	-2.157	0.814	1.149
H17	-1.773	1.871	-0.228
H18	-2.952	0.558	-0.420

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0917	1.0890	1.0915	3.8742	4.1759	4.6709	4.1622	2.9339	3.9125	2.5131	2.7411	1.5324	2.1563	2.4909	2.7244	3.4482	2.7130
H2	1.0917		1.7771	1.7787	4.6719	4.8468	5.5693	4.8321	3.9217	4.9476	3.4639	3.7398	2.1605	2.4850	2.7153	3.0613	3.7153	2.4788
H3	1.0890	1.7771		1.7777	4.1688	4.7099	4.8371	4.3493	2.5533	3.5534	2.7433	3.0863	2.1625	2.4886	3.4449	3.7255	4.2924	3.7125
H4	1.0915	1.7787	1.7777		4.1660	4.3577	4.8363	4.6960	3.3079	4.0942	2.7471	2.5204	2.1592	3.0576	2.7208	2.4978	3.7260	3.0554
C5	3.8742	4.6719	4.1688	4.1660		1.0911	1.0914	1.0915	2.5001	2.6486	1.5399	2.1592	2.5195	2.7466	2.9678	3.3378	2.5971	3.9564
H6	4.1759	4.8468	4.7099	4.3577	1.0911		1.7760	1.7804	3.4525	3.6413	2.1763	2.4928	2.7602	3.1000	2.5958	2.8751	1.9477	3.5834
H7	4.6709	5.5693	4.8371	4.8363	1.0914	1.7760		1.7798	2.7330	2.4160	2.1663	2.4903	3.4687	3.7436	3.9568	4.1492	3.5849	4.9885
H8	4.1622	4.8321	4.3493	4.6960	1.0915	1.7804	1.7798		2.7301	3.0183	2.1611	3.0583	2.7473	2.5215	3.3339	3.9786	2.8744	4.1438
S9	2.9339	3.9217	2.5533	3.3079	2.5001	3.4525	2.7330	2.7301		1.1027	1.5143	2.1504	2.4955	2.7234	3.8548	4.1492	4.1648	4.6475
H10	3.9125	4.9476	3.5534	4.0942	2.6486	3.6413	2.4160	3.0183	1.1027		2.0828	2.4038	3.4141	3.7067	4.6020	4.7595	4.7763	5.5063
C11	2.5131	3.4639	2.7433	2.7471	1.5399	2.1763	2.1663	2.1611	1.5143	2.0828		1.0958	1.5406	2.1607	2.5235	2.7578	2.7678	3.4708
H12	2.7411	3.7398	3.0863	2.5204	2.1592	2.4928	2.4903	3.0583	2.1504	2.4038	1.0958		2.1608	3.0593	2.7425	2.5235	3.0969	3.7398
C13	1.5324	2.1605	2.1625	2.1592	2.5195	2.7602	3.4687	2.7473	2.4955	3.4141	1.5406	2.1608		1.0928	1.5316	2.1603	2.1661	2.1589
H14	2.1563	2.4850	2.4886	3.0576	2.7466	3.1000	3.7436	2.5215	2.7234	3.7067	2.1607	3.0593	1.0928		2.1581	3.0598	2.4939	2.4863
C15	2.4909	2.7153	3.4449	2.7208	2.9678	2.5958	3.9568	3.3339	3.8548	4.6020	2.5235	2.7425	1.5316	2.1581		1.0908	1.0900	1.0917
H16	2.7244	3.0613	3.7255	2.4978	3.3378	2.8751	4.1492	3.9786	4.1492	4.7595	2.7578	2.5235	2.1603	3.0598	1.0908		1.7774	1.7777
H17	3.4482	3.7153	4.2924	3.7260	2.5971	1.9477	3.5849	2.8744	4.1648	4.7763	2.7678	3.0969	2.1661	2.4939	1.0900	1.7774		1.7744
H18	2.7130	2.4788	3.7125	3.0554	3.9564	3.5834	4.9885	4.1438	4.6475	5.5063	3.4708	3.7398	2.1589	2.4863	1.0917	1.7777	1.7744

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	109.726	C1	C13	H14	109.297
C1	C13	C15	108.773	H2	C1	H3	109.160
H2	C1	H4	109.124	H2	C1	C13	109.691
H3	C1	H4	109.233	H3	C1	C13	110.013
H4	C1	C13	109.602	C5	C11	S9	109.876
C5	C11	H12	108.838	C5	C11	C13	109.745
H6	C5	H7	108.927	H6	C5	H8	109.322
H6	C5	C11	110.456	H7	C5	H8	109.238
H7	C5	C11	109.646	H8	C5	C11	109.233
S9	C11	H12	109.907	S9	C11	C13	109.540
H10	S9	C11	104.372	C11	C13	H14	109.084
C11	C13	C15	110.448	H12	C11	C13	108.915
C13	C15	H16	109.791	C13	C15	H17	110.295
C13	C15	H18	109.627	H14	C13	C15	109.495
H16	C15	H17	109.178	H16	C15	H18	109.082
H17	C15	H18	108.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.615
2	H	0.162
3	H	0.176
4	H	0.166
5	C	-0.710
6	H	0.167
7	H	0.165
8	H	0.187
9	S	-0.102
10	H	0.067
11	C	-0.063
12	H	0.200
13	C	0.194
14	H	0.174
15	C	-0.666
16	H	0.168
17	H	0.164
18	H	0.167

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

	x	y	z	Total
	-0.948	1.419	0.605	1.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.279	2.789	1.809
y	2.789	-48.681	0.808
z	1.809	0.808	-48.698

Traceless
	x	y	z
x	1.411	2.789	1.809
y	2.789	-0.693	0.808
z	1.809	0.808	-0.718

Polar
3z²-r²	-1.436
x²-y²	1.402
xy	2.789
xz	1.809
yz	0.808

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

	x	y	z
x	13.372	-0.294	-0.058
y	-0.294	12.015	-0.020
z	-0.058	-0.020	10.053

<r²> (average value of r²) Å²

<r²>	249.340
(<r²>)^1/2	15.791

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

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