CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-593.872789
Energy at 298.15K	-593.885993
Nuclear repulsion energy	305.745578

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	2968	18.04
2	A	3250	2943	39.53
3	A	3239	2933	90.40
4	A	3231	2925	65.51
5	A	3228	2923	14.11
6	A	3206	2903	23.20
7	A	3190	2889	14.06
8	A	3168	2868	13.63
9	A	3167	2867	60.64
10	A	3160	2861	7.80
11	A	3151	2854	10.13
12	A	2866	2595	7.62
13	A	1627	1473	5.41
14	A	1622	1469	5.68
15	A	1619	1466	4.45
16	A	1617	1464	0.24
17	A	1609	1457	3.50
18	A	1602	1450	4.46
19	A	1544	1398	3.51
20	A	1542	1396	4.63
21	A	1515	1372	2.89
22	A	1502	1360	2.09
23	A	1445	1309	1.90
24	A	1421	1287	17.41
25	A	1385	1254	8.11
26	A	1332	1207	7.53
27	A	1272	1152	1.47
28	A	1234	1118	3.56
29	A	1174	1063	1.02
30	A	1111	1006	1.42
31	A	1099	996	1.15
32	A	1057	957	3.08
33	A	1008	912	1.28
34	A	969	878	2.83
35	A	932	844	0.75
36	A	856	775	0.40
37	A	837	758	7.77
38	A	765	693	1.82
39	A	486	440	0.10
40	A	424	384	0.25
41	A	407	369	0.91
42	A	275	249	0.20
43	A	259	235	0.41
44	A	225	204	0.11
45	A	216	195	1.57
46	A	178	161	16.37
47	A	99	89	0.76
48	A	55	50	6.97

Unscaled Zero Point Vibrational Energy (zpe) 37225.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33708.1 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/6-31G(2df,p)

A	B	C
0.14752	0.05009	0.04004

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.046	1.917	-0.004
H2	-0.963	2.128	-0.340
H3	0.102	2.168	1.053
H4	0.719	2.578	-0.540
S5	-2.214	-0.409	-0.172
H6	-2.716	-1.452	0.476
C7	-0.512	-0.513	0.489
H8	-0.531	-0.289	1.549
H9	-0.179	-1.533	0.360
C10	0.436	0.453	-0.236
H11	0.368	0.247	-1.303
C12	2.498	-1.123	-0.211
H13	3.553	-1.155	0.043
H14	2.022	-1.960	0.287
H15	2.411	-1.281	-1.283
C16	1.894	0.222	0.198
H17	2.498	1.014	-0.238
H18	1.971	0.343	1.277

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0841	1.0876	1.0857	3.2468	4.3825	2.5411	2.7580	3.4761	1.5325	2.1400	3.9110	4.6631	4.3613	4.1777	2.5162	2.6240	2.7969
H2	1.0841		1.7539	1.7526	2.8337	4.0695	2.8051	3.0981	3.8092	2.1850	2.4975	4.7503	5.5970	5.1009	4.8880	3.4768	3.6378	3.7960
H3	1.0876	1.7539		1.7564	3.6749	4.6241	2.8082	2.5853	3.7761	2.1714	3.0516	4.2627	4.8969	4.6171	4.7626	2.7809	2.9563	2.6217
H4	1.0857	1.7526	1.7564		4.2026	5.3924	3.4830	3.7610	4.3037	2.1657	2.4784	4.1198	4.7238	4.7940	4.2787	2.7348	2.3884	3.1407
S5	3.2468	2.8337	3.6749	4.2026		1.3270	1.8289	2.4103	2.3848	2.7873	2.8940	4.7662	5.8196	4.5343	4.8360	4.1729	4.9232	4.4921
H6	4.3825	4.0695	4.6241	5.3924	1.3270		2.3958	2.6981	2.5404	3.7511	3.9449	5.2694	6.2912	4.7683	5.4230	4.9127	5.8123	5.0825
C7	2.5411	2.8051	2.8082	3.4830	1.8289	2.3958		1.0842	1.0802	1.5352	2.1357	3.1497	4.1397	2.9245	3.5028	2.5327	3.4528	2.7421
H8	2.7580	3.0981	2.5853	3.7610	2.4103	2.6981	1.0842		1.7563	2.1612	3.0379	3.6012	4.4386	3.3016	4.2021	2.8228	3.7504	2.5944
H9	3.4761	3.8092	3.7761	4.3037	2.3848	2.5404	1.0802	1.7563		2.1630	2.4970	2.7685	3.7653	2.2433	3.0782	2.7215	3.7440	2.9975
C10	1.5325	2.1850	2.1714	2.1657	2.7873	3.7511	1.5352	2.1612	2.1630		1.0888	2.5955	3.5190	2.9348	2.8289	1.5391	2.1376	2.1584
H11	2.1400	2.4975	3.0516	2.4784	2.8940	3.9449	2.1357	3.0379	2.4970	1.0888		2.7581	3.7317	3.1839	2.5512	2.1408	2.5029	3.0393
C12	3.9110	4.7503	4.2627	4.1198	4.7662	5.2694	3.1497	3.6012	2.7685	2.5955	2.7581		1.0858	1.0851	1.0868	1.5295	2.1372	2.1549
H13	4.6631	5.5970	4.8969	4.7238	5.8196	6.2912	4.1397	4.4386	3.7653	3.5190	3.7317	1.0858		1.7477	1.7543	2.1617	2.4287	2.5051
H14	4.3613	5.1009	4.6171	4.7940	4.5343	4.7683	2.9245	3.3016	2.2433	2.9348	3.1839	1.0851	1.7477		1.7550	2.1877	3.0580	2.5080
H15	4.1777	4.8880	4.7626	4.2787	4.8360	5.4230	3.5028	4.2021	3.0782	2.8289	2.5512	1.0868	1.7543	1.7550		2.1716	2.5233	3.0637
C16	2.5162	3.4768	2.7809	2.7348	4.1729	4.9127	2.5327	2.8228	2.7215	1.5391	2.1408	1.5295	2.1617	2.1877	2.1716		1.0873	1.0893
H17	2.6240	3.6378	2.9563	2.3884	4.9232	5.8123	3.4528	3.7504	3.7440	2.1376	2.5029	2.1372	2.4287	3.0580	2.5233	1.0873		1.7387
H18	2.7969	3.7960	2.6217	3.1407	4.4921	5.0825	2.7421	2.5944	2.9975	2.1584	3.0393	2.1549	2.5051	2.5080	3.0637	1.0893	1.7387

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.864	C1	C10	H11	108.262
C1	C10	C16	110.005	H2	C1	H3	107.732
H2	C1	H4	107.747	H2	C1	C10	112.109
H3	C1	H4	107.830	H3	C1	C10	110.801
H4	C1	C10	110.456	S5	C7	H8	108.970
S5	C7	H9	107.312	S5	C7	C10	111.599
H6	S5	C7	97.505	C7	C10	H11	107.748
C7	C10	C16	110.940	H8	C7	H9	108.478
H8	C7	C10	110.006	H9	C7	C10	110.384
C10	C16	C12	115.523	C10	C16	H17	107.716
C10	C16	H18	109.209	H11	C10	C16	107.874
C12	C16	H17	108.328	C12	C16	H18	109.595
H13	C12	H14	107.232	H13	C12	H15	107.699
H13	C12	C16	110.341	H14	C12	H15	107.814
H14	C12	C16	112.482	H15	C12	C16	111.068
H17	C16	H18	106.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	H	0.158
3	H	0.131
4	H	0.135
5	S	-0.250
6	H	0.158
7	C	-0.268
8	H	0.150
9	H	0.158
10	C	-0.087
11	H	0.128
12	C	-0.417
13	H	0.137
14	H	0.131
15	H	0.135
16	C	-0.226
17	H	0.127
18	H	0.120

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

	x	y	z	Total
	1.511	-0.583	0.885	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.274	2.317	-1.839
y	2.317	-46.643	-1.829
z	-1.839	-1.829	-47.910

Traceless
	x	y	z
x	-2.998	2.317	-1.839
y	2.317	2.450	-1.829
z	-1.839	-1.829	0.548

Polar
3z²-r²	1.096
x²-y²	-3.632
xy	2.317
xz	-1.839
yz	-1.829

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

	x	y	z
x	12.235	0.271	0.145
y	0.271	10.018	-0.106
z	0.145	-0.106	8.870

<r²> (average value of r²) Å²

<r²>	288.181
(<r²>)^1/2	16.976

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: HF/6-31G(2df,p)

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, 2-methyl-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)