CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-44.253134
Energy at 298.15K	-44.266386
Nuclear repulsion energy	144.155154

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	2975	45.44
2	A	3253	2969	57.27
3	A	3247	2963	61.40
4	A	3235	2952	59.91
5	A	3230	2947	114.07
6	A	3215	2933	3.28
7	A	3212	2931	10.00
8	A	3161	2884	9.03
9	A	3153	2877	30.28
10	A	3143	2868	54.89
11	A	3136	2862	25.91
12	A	2695	2459	29.48
13	A	1659	1513	2.98
14	A	1644	1500	18.33
15	A	1643	1499	9.55
16	A	1633	1491	2.36
17	A	1630	1488	3.49
18	A	1626	1484	2.97
19	A	1566	1429	6.87
20	A	1559	1423	11.57
21	A	1545	1410	5.42
22	A	1513	1380	0.98
23	A	1474	1345	0.47
24	A	1444	1318	2.65
25	A	1369	1249	44.53
26	A	1310	1195	4.63
27	A	1288	1176	14.26
28	A	1245	1136	1.50
29	A	1180	1077	4.13
30	A	1134	1035	11.68
31	A	1078	983	2.37
32	A	1051	959	0.19
33	A	1022	933	0.79
34	A	989	902	3.62
35	A	929	847	5.19
36	A	832	759	5.81
37	A	702	641	12.49
38	A	504	460	1.42
39	A	430	392	0.80
40	A	393	359	0.43
41	A	376	343	0.26
42	A	348	317	2.68
43	A	266	242	1.21
44	A	240	219	3.36
45	A	236	215	0.43
46	A	203	185	0.80
47	A	162	148	26.55
48	A	60	55	3.95

Unscaled Zero Point Vibrational Energy (zpe) 37110.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 33862.8 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 HF/CEP-121G

A	B	C
0.12050	0.06784	0.04643

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.408	-1.417	0.130
H2	-2.379	-1.529	-0.344
H3	-0.811	-2.285	-0.121
H4	-1.562	-1.416	1.208
C5	1.313	1.462	-0.012
H6	0.748	2.287	0.410
H7	2.317	1.515	0.395
H8	1.378	1.599	-1.087
S9	1.791	-1.318	-0.233
H10	2.937	-0.890	0.371
C11	0.649	0.116	0.330
H12	0.557	0.011	1.405
C13	-0.743	-0.097	-0.327
H14	-0.595	-0.142	-1.405
C15	-1.690	1.090	-0.021
H16	-1.788	1.247	1.052
H17	-1.350	2.017	-0.469
H18	-2.681	0.881	-0.415

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0869	1.0833	1.0888	3.9629	4.2947	4.7478	4.2821	3.2209	4.3834	2.5724	2.7430	1.5466	2.1545	2.5267	2.8441	3.4861	2.6827
H2	1.0869		1.7551	1.7579	4.7628	4.9913	5.6455	4.9452	4.1770	5.4022	3.5111	3.7489	2.1743	2.4965	2.7273	3.1635	3.6949	2.4301
H3	1.0833	1.7551		1.7566	4.3078	4.8598	4.9489	4.5617	2.7779	4.0294	2.8456	3.0778	2.1985	2.5075	3.4888	3.8478	4.3497	3.6887
H4	1.0888	1.7579	1.7566		4.2465	4.4372	4.9297	4.7961	3.6508	4.6065	2.8294	2.5625	2.1835	3.0637	2.7941	2.6774	3.8270	3.0271
C5	3.9629	4.7628	4.3078	4.2465		1.0857	1.0857	1.0857	2.8293	2.8837	1.5389	2.1637	2.5990	2.8549	3.0255	3.2846	2.7577	4.0554
H6	4.2947	4.9913	4.8598	4.4372	1.0857		1.7496	1.7640	3.8081	3.8587	2.1752	2.4913	2.9073	3.3163	2.7501	2.8147	2.2902	3.7965
H7	4.7478	5.6455	4.9489	4.9297	1.0857	1.7496		1.7568	2.9492	2.4834	2.1787	2.5257	3.5339	3.8037	4.0514	4.1659	3.8010	5.1030
H8	4.2821	4.9452	4.5617	4.7961	1.0857	1.7640	1.7568		3.0675	3.2789	2.1768	3.0666	2.8202	2.6505	3.2878	3.8368	2.8281	4.1764
S9	3.2209	4.1770	2.7779	3.6508	2.8293	3.8081	2.9492	3.0675		1.3646	1.9178	2.4440	2.8145	2.9071	4.2380	4.5867	4.5874	4.9867
H10	4.3834	5.4022	4.0294	4.6065	2.8837	3.8587	2.4834	3.2789	1.3646		2.5002	2.7470	3.8289	4.0238	5.0481	5.2300	5.2473	5.9427
C11	2.5724	3.5111	2.8456	2.8294	1.5389	2.1752	2.1787	2.1768	1.9178	2.5002		1.0843	1.5537	2.1498	2.5574	2.7814	2.8716	3.4964
H12	2.7430	3.7489	3.0778	2.5625	2.1637	2.4913	2.5257	3.0666	2.4440	2.7470	1.0843		2.1686	3.0407	2.8714	2.6736	3.3422	3.8146
C13	1.5466	2.1743	2.1985	2.1835	2.5990	2.9073	3.5339	2.8202	2.8145	3.8289	1.5537	2.1686		1.0886	1.5490	2.1910	2.2042	2.1724
H14	2.1545	2.4965	2.5075	3.0637	2.8549	3.3163	3.8037	2.6505	2.9071	4.0238	2.1498	3.0407	1.0886		2.1519	3.0639	2.4711	2.5252
C15	2.5267	2.7273	3.4888	2.7941	3.0255	2.7501	4.0514	3.2878	4.2380	5.0481	2.5574	2.8714	1.5490	2.1519		1.0889	1.0847	1.0864
H16	2.8441	3.1635	3.8478	2.6774	3.2846	2.8147	4.1659	3.8368	4.5867	5.2300	2.7814	2.6736	2.1910	3.0639	1.0889		1.7603	1.7561
H17	3.4861	3.6949	4.3497	3.8270	2.7577	2.2902	3.8010	2.8281	4.5874	5.2473	2.8716	3.3422	2.2042	2.4711	1.0847	1.7603		1.7508
H18	2.6827	2.4301	3.6887	3.0271	4.0554	3.7965	5.1030	4.1764	4.9867	5.9427	3.4964	3.8146	2.1724	2.5252	1.0864	1.7561	1.7508

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	112.141	C1	C13	H14	108.439
C1	C13	C15	109.419	H2	C1	H3	107.943
H2	C1	H4	107.798	H2	C1	C13	110.079
H3	C1	H4	107.938	H3	C1	C13	112.232
H4	C1	C13	110.698	C5	C11	S9	109.376
C5	C11	H12	109.931	C5	C11	C13	114.364
H6	C5	H7	107.363	H6	C5	H8	108.659
H6	C5	C11	110.758	H7	C5	H8	108.013
H7	C5	C11	111.037	H8	C5	C11	110.885
S9	C11	H12	105.613	S9	C11	C13	107.880
H10	S9	C11	97.805	C11	C13	H14	107.601
C11	C13	C15	111.032	H12	C11	C13	109.293
C13	C15	H16	111.119	C13	C15	H17	112.439
C13	C15	H18	109.794	H14	C13	C15	108.077
H16	C15	H17	108.155	H16	C15	H18	107.657
H17	C15	H18	107.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	H	0.145
3	H	0.177
4	H	0.135
5	C	-0.451
6	H	0.160
7	H	0.147
8	H	0.164
9	S	0.019
10	H	0.039
11	C	-0.359
12	H	0.165
13	C	0.061
14	H	0.136
15	C	-0.508
16	H	0.141
17	H	0.159
18	H	0.152

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

	x	y	z	Total
	-0.582	2.015	0.963	2.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.793	2.794	2.794
y	2.794	-51.126	-0.523
z	2.794	-0.523	-48.219

Traceless
	x	y	z
x	3.880	2.794	2.794
y	2.794	-4.120	-0.523
z	2.794	-0.523	0.241

Polar
3z²-r²	0.481
x²-y²	5.334
xy	2.794
xz	2.794
yz	-0.523

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

	x	y	z
x	12.155	-0.950	0.038
y	-0.950	11.176	0.420
z	0.038	0.420	8.861

<r²> (average value of r²) Å²

<r²>	186.322
(<r²>)^1/2	13.650

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

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