CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-593.892703
Energy at 298.15K	-593.906065
Nuclear repulsion energy	315.599512

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	2956	40.55
2	A	3264	2952	45.69
3	A	3256	2945	70.25
4	A	3246	2935	56.89
5	A	3240	2930	98.20
6	A	3227	2918	1.99
7	A	3214	2907	18.66
8	A	3189	2885	25.91
9	A	3181	2877	47.64
10	A	3174	2870	18.99
11	A	3171	2868	4.11
12	A	2833	2562	16.81
13	A	1659	1500	2.85
14	A	1642	1485	18.38
15	A	1639	1482	4.44
16	A	1629	1473	2.70
17	A	1626	1470	2.38
18	A	1620	1465	1.41
19	A	1564	1415	4.76
20	A	1554	1405	4.69
21	A	1546	1398	2.39
22	A	1522	1376	1.28
23	A	1477	1335	0.60
24	A	1447	1308	5.35
25	A	1380	1248	40.90
26	A	1301	1176	3.33
27	A	1284	1161	8.08
28	A	1244	1125	1.39
29	A	1175	1063	3.51
30	A	1125	1017	7.06
31	A	1070	967	0.85
32	A	1043	943	0.09
33	A	1011	914	0.59
34	A	987	893	1.94
35	A	976	883	5.22
36	A	846	765	3.44
37	A	738	668	5.35
38	A	510	461	0.58
39	A	438	396	0.64
40	A	403	364	0.17
41	A	392	354	0.30
42	A	358	323	1.33
43	A	279	252	1.36
44	A	254	230	3.29
45	A	249	225	0.22
46	A	213	193	1.63
47	A	183	165	19.53
48	A	57	52	2.97

Unscaled Zero Point Vibrational Energy (zpe) 37347.4 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33777.0 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 HF/6-311G*

A	B	C
0.12317	0.07012	0.04782

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.217	-1.642	0.155
H2	-2.110	-2.030	-0.323
H3	-0.404	-2.317	-0.077
H4	-1.377	-1.677	1.229
C5	0.551	1.863	-0.001
H6	-0.237	2.495	0.392
H7	1.484	2.218	0.421
H8	0.601	2.002	-1.075
S9	1.774	-0.617	-0.129
H10	2.695	0.096	0.514
C11	0.311	0.397	0.354
H12	0.207	0.303	1.429
C13	-0.946	-0.206	-0.311
H14	-0.773	-0.223	-1.385
C15	-2.188	0.655	-0.049
H16	-2.356	0.792	1.016
H17	-2.119	1.635	-0.505
H18	-3.069	0.173	-0.457

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0849	1.0818	1.0868	3.9288	4.2580	4.7185	4.2534	3.1745	4.2960	2.5550	2.7259	1.5333	2.1404	2.5021	2.8224	3.4619	2.6641
H2	1.0849		1.7478	1.7522	4.7270	4.9494	5.6142	4.9164	4.1382	5.3213	3.4939	3.7252	2.1637	2.4865	2.7001	3.1333	3.6691	2.4057
H3	1.0818	1.7478		1.7502	4.2885	4.8376	4.9374	4.5447	2.7634	3.9722	2.8389	3.0828	2.1914	2.4961	3.4664	3.8307	4.3289	3.6666
H4	1.0868	1.7522	1.7502		4.2149	4.4055	4.9001	4.7703	3.5917	4.4990	2.8135	2.5433	2.1728	3.0519	2.7803	2.6650	3.8112	3.0213
C5	3.9288	4.7270	4.2885	4.2149		1.0837	1.0839	1.0845	2.7688	2.8259	1.5279	2.1441	2.5731	2.8324	2.9940	3.2613	2.7272	4.0215
H6	4.2580	4.9494	4.8376	4.4055	1.0837		1.7437	1.7604	3.7421	3.7905	2.1690	2.4651	2.8800	3.2916	2.7178	2.7897	2.2557	3.7599
H7	4.7185	5.6142	4.9374	4.9001	1.0839	1.7437		1.7513	2.9026	2.4447	2.1677	2.5129	3.5099	3.7838	4.0185	4.1399	3.7662	5.0684
H8	4.2534	4.9164	4.5447	4.7703	1.0845	1.7604	1.7513		3.0216	3.2471	2.1683	3.0514	2.8022	2.6330	3.2626	3.8190	2.8037	4.1469
S9	3.1745	4.1382	2.7634	3.5917	2.7688	3.7421	2.9026	3.0216		1.3309	1.8449	2.3940	2.7572	2.8674	4.1624	4.5126	4.5137	4.9184
H10	4.2960	5.3213	3.9722	4.4990	2.8259	3.7905	2.4447	3.2471	1.3309		2.4089	2.6594	3.7459	3.9673	4.9473	5.1243	5.1563	5.8462
C11	2.5550	3.4939	2.8389	2.8135	1.5279	2.1690	2.1677	2.1683	1.8449	2.4089		1.0842	1.5441	2.1405	2.5440	2.7767	2.8591	3.4829
H12	2.7259	3.7252	3.0828	2.5433	2.1441	2.4651	2.5129	3.0514	2.3940	2.6594	1.0842		2.1480	3.0256	2.8356	2.6418	3.3048	3.7821
C13	1.5333	2.1637	2.1914	2.1728	2.5731	2.8800	3.5099	2.8022	2.7572	3.7459	1.5441	2.1480		1.0883	1.5341	2.1791	2.1918	2.1616
H14	2.1404	2.4865	2.4961	3.0519	2.8324	3.2916	3.7838	2.6330	2.8674	3.9673	2.1405	3.0256	1.0883		2.1352	3.0505	2.4575	2.5079
C15	2.5021	2.7001	3.4664	2.7803	2.9940	2.7178	4.0185	3.2626	4.1624	4.9473	2.5440	2.8356	1.5341	2.1352		1.0871	1.0826	1.0845
H16	2.8224	3.1333	3.8307	2.6650	3.2613	2.7897	4.1399	3.8190	4.5126	5.1243	2.7767	2.6418	2.1791	3.0505	1.0871		1.7548	1.7502
H17	3.4619	3.6691	4.3289	3.8112	2.7272	2.2557	3.7662	2.8037	4.5137	5.1563	2.8591	3.3048	2.1918	2.4575	1.0826	1.7548		1.7441
H18	2.6641	2.4057	3.6666	3.0213	4.0215	3.7599	5.0684	4.1469	4.9184	5.8462	3.4829	3.7821	2.1616	2.5079	1.0845	1.7502	1.7441

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	112.252	C1	C13	H14	108.271
C1	C13	C15	109.320	H2	C1	H3	107.537
H2	C1	H4	107.569	H2	C1	C13	110.288
H3	C1	H4	107.618	H3	C1	C13	112.722
H4	C1	C13	110.899	C5	C11	S9	109.999
C5	C11	H12	109.156	C5	C11	C13	113.773
H6	C5	H7	107.106	H6	C5	H8	108.566
H6	C5	C11	111.166	H7	C5	H8	107.733
H7	C5	C11	111.047	H8	C5	C11	111.063
S9	C11	H12	106.743	S9	C11	C13	108.571
H10	S9	C11	97.348	C11	C13	H14	107.546
C11	C13	C15	111.473	H12	C11	C13	108.350
C13	C15	H16	111.332	C13	C15	H17	112.639
C13	C15	H18	110.092	H14	C13	C15	107.815
H16	C15	H17	107.959	H16	C15	H18	107.404
H17	C15	H18	107.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.611	-0.370	-0.617
2	H	0.211	0.073	0.142
3	H	0.246	0.094	0.168
4	H	0.204	0.052	0.123
5	C	-0.598	-0.169	-0.267
6	H	0.220	0.056	0.086
7	H	0.215	0.058	0.093
8	H	0.228	0.030	0.065
9	S	-0.118	-0.433	-0.438
10	H	0.129	0.226	0.237
11	C	-0.361	-0.034	-0.104
12	H	0.237	0.052	0.101
13	C	-0.248	0.606	0.623
14	H	0.218	-0.068	-0.019
15	C	-0.618	-0.434	-0.608
16	H	0.207	0.093	0.148
17	H	0.222	0.086	0.133
18	H	0.218	0.080	0.133

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

	x	y	z	Total
	-1.011	1.438	0.771	1.919
CHELPG
AIM
ESP	-1.007	1.457	0.819	1.951

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.027	2.664	2.362
y	2.664	-49.641	0.850
z	2.362	0.850	-48.893

Traceless
	x	y	z
x	1.240	2.664	2.362
y	2.664	-1.181	0.850
z	2.362	0.850	-0.059

Polar
3z²-r²	-0.118
x²-y²	1.614
xy	2.664
xz	2.362
yz	0.850

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

	x	y	z
x	12.097	-0.409	0.060
y	-0.409	10.642	0.339
z	0.060	0.339	8.655

<r²> (average value of r²) Å²

<r²>	251.160
(<r²>)^1/2	15.848

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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