CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-595.683866
Energy at 298.15K	-595.696741
HF Energy	-595.683866
Nuclear repulsion energy	302.664046

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2993	51.30
2	A'	3111	2990	61.77
3	A'	3078	2958	22.10
4	A'	3041	2923	2.02
5	A'	3038	2920	36.97
6	A'	3023	2905	6.82
7	A'	2700	2595	4.44
8	A'	1505	1446	9.35
9	A'	1501	1443	11.81
10	A'	1487	1430	1.08
11	A'	1478	1421	6.50
12	A'	1418	1363	8.71
13	A'	1386	1333	0.61
14	A'	1342	1290	17.46
15	A'	1258	1209	6.21
16	A'	1209	1162	2.19
17	A'	1147	1102	2.03
18	A'	1026	986	0.57
19	A'	991	952	1.33
20	A'	878	844	0.36
21	A'	791	760	1.66
22	A'	770	740	4.77
23	A'	525	505	1.02
24	A'	376	361	0.39
25	A'	249	239	1.11
26	A'	241	232	0.03
27	A'	180	173	1.53
28	A"	3133	3011	12.13
29	A"	3112	2991	13.23
30	A"	3105	2984	9.72
31	A"	3073	2953	13.04
32	A"	3037	2919	30.43
33	A"	1490	1432	0.83
34	A"	1478	1421	0.66
35	A"	1400	1345	12.58
36	A"	1371	1318	0.36
37	A"	1314	1263	0.00
38	A"	1216	1168	2.81
39	A"	1098	1055	0.19
40	A"	984	946	0.06
41	A"	954	917	0.69
42	A"	923	887	0.24
43	A"	768	738	2.50
44	A"	364	350	0.01
45	A"	228	219	0.30
46	A"	189	182	13.44
47	A"	96	92	0.69
48	A"	57	55	5.58

Unscaled Zero Point Vibrational Energy (zpe) 35126.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 33759.6 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/cc-pVTZ

A	B	C
0.19978	0.04033	0.03763

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.622	-0.428	0.000
H2	2.552	0.150	0.000
S3	-2.180	1.340	0.000
H4	-3.256	0.537	0.000
C5	-0.904	0.015	0.000
C6	0.493	0.607	0.000
C7	1.622	-1.291	1.257
C8	1.622	-1.291	-1.257
H9	-1.063	-0.599	0.885
H10	-1.063	-0.599	-0.885
H11	0.604	1.251	-0.878
H12	0.604	1.251	0.878
H13	2.513	-1.922	-1.289
H14	2.513	-1.922	1.289
H15	0.753	-1.952	1.290
H16	0.753	-1.952	-1.290
H17	1.614	-0.677	2.160
H18	1.614	-0.677	-2.160

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0949	4.1931	4.9731	2.5649	1.5322	1.5243	1.5243	2.8325	2.8325	2.1507	2.1507	2.1644	2.1644	2.1774	2.1774	2.1741	2.1741
H2	1.0949		4.8795	5.8215	3.4590	2.1096	2.1260	2.1260	3.7965	3.7965	2.4037	2.4037	2.4401	2.4401	3.0524	3.0524	2.4959	2.4959
S3	4.1931	4.8795		1.3429	1.8392	2.7713	4.7913	4.7913	2.4064	2.4064	2.9204	2.9204	5.8581	5.8581	4.5935	4.5935	4.8088	4.8088
H4	4.9731	5.8215	1.3429		2.4094	3.7498	5.3591	5.3591	2.6241	2.6241	4.0228	4.0228	6.4020	6.4020	4.8921	4.8921	5.4640	5.4640
C5	2.5649	3.4590	1.8392	2.4094		1.5173	3.1092	3.1092	1.0892	1.0892	2.1382	2.1382	4.1334	4.1334	2.8772	2.8772	3.3887	3.3887
C6	1.5322	2.1096	2.7713	3.7498	1.5173		2.5413	2.5413	2.1586	2.1586	1.0940	1.0940	3.4837	3.4837	2.8775	2.8775	2.7515	2.7515
C7	1.5243	2.1260	4.7913	5.3591	3.1092	2.5413		2.5131	2.7975	3.5038	3.4717	2.7640	2.7692	1.0916	1.0922	2.7708	1.0921	3.4711
C8	1.5243	2.1260	4.7913	5.3591	3.1092	2.5413	2.5131		3.5038	2.7975	2.7640	3.4717	1.0916	2.7692	2.7708	1.0922	3.4711	1.0921
H9	2.8325	3.7965	2.4064	2.6241	1.0892	2.1586	2.7975	3.5038		1.7709	3.0511	2.4899	4.3885	3.8334	2.3002	3.1400	2.9654	4.0550
H10	2.8325	3.7965	2.4064	2.6241	1.0892	2.1586	3.5038	2.7975	1.7709		2.4899	3.0511	3.8334	4.3885	3.1400	2.3002	4.0550	2.9654
H11	2.1507	2.4037	2.9204	4.0228	2.1382	1.0940	3.4717	2.7640	3.0511	2.4899		1.7558	3.7250	4.2896	3.8700	3.2321	3.7368	2.5257
H12	2.1507	2.4037	2.9204	4.0228	2.1382	1.0940	2.7640	3.4717	2.4899	3.0511	1.7558		4.2896	3.7250	3.2321	3.8700	2.5257	3.7368
H13	2.1644	2.4401	5.8581	6.4020	4.1334	3.4837	2.7692	1.0916	4.3885	3.8334	3.7250	4.2896		2.5772	3.1218	1.7596	3.7747	1.7653
H14	2.1644	2.4401	5.8581	6.4020	4.1334	3.4837	1.0916	2.7692	3.8334	4.3885	4.2896	3.7250	2.5772		1.7596	3.1218	1.7653	3.7747
H15	2.1774	3.0524	4.5935	4.8921	2.8772	2.8775	1.0922	2.7708	2.3002	3.1400	3.8700	3.2321	3.1218	1.7596		2.5801	1.7667	3.7771
H16	2.1774	3.0524	4.5935	4.8921	2.8772	2.8775	2.7708	1.0922	3.1400	2.3002	3.2321	3.8700	1.7596	3.1218	2.5801		3.7771	1.7667
H17	2.1741	2.4959	4.8088	5.4640	3.3887	2.7515	1.0921	3.4711	2.9654	4.0550	3.7368	2.5257	3.7747	1.7653	1.7667	3.7771		4.3196
H18	2.1741	2.4959	4.8088	5.4640	3.3887	2.7515	3.4711	1.0921	4.0550	2.9654	2.5257	3.7368	1.7653	3.7747	3.7771	1.7667	4.3196

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.512	C1	C6	H11	108.809
C1	C6	H12	108.809	C1	C7	H14	110.572
C1	C7	H15	111.573	C1	C7	H17	111.324
C1	C8	H13	110.572	C1	C8	H16	111.573
C1	C8	H18	111.324	H2	C1	C6	105.631
H2	C1	C7	107.385	H2	C1	C8	107.385
S3	C5	C6	110.948	S3	C5	H9	107.759
S3	C5	H10	107.759	H4	S3	C5	97.203
C5	C6	H11	108.851	C5	C6	H12	108.851
C6	C1	C7	112.490	C6	C1	C8	112.490
C6	C5	H9	110.748	C6	C5	H10	110.748
C7	C1	C8	111.044	H9	C5	H10	108.765
H11	C6	H12	106.729	H13	C8	H16	107.363
H13	C8	H18	107.878	H14	C7	H15	107.363
H14	C7	H17	107.878	H15	C7	H17	107.959
H16	C8	H18	107.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.066
2	H	0.092
3	S	-0.180
4	H	0.092
5	C	-0.176
6	C	-0.173
7	C	-0.296
8	C	-0.296
9	H	0.113
10	H	0.113
11	H	0.103
12	H	0.103
13	H	0.098
14	H	0.098
15	H	0.088
16	H	0.088
17	H	0.099
18	H	0.099

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

	x	y	z	Total
	0.768	-1.555	0.000	1.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.764	3.474	0.000
y	3.474	-50.549	0.000
z	0.000	0.000	-49.063

Traceless
	x	y	z
x	4.042	3.474	0.000
y	3.474	-3.135	0.000
z	0.000	0.000	-0.907

Polar
3z²-r²	-1.814
x²-y²	4.784
xy	3.474
xz	0.000
yz	0.000

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

	x	y	z
x	13.387	-1.746	0.000
y	-1.746	11.583	0.000
z	0.000	0.000	10.486

<r²> (average value of r²) Å²

<r²>	307.339
(<r²>)^1/2	17.531

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

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, 3-methyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)