CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-595.894516
Energy at 298.15K	-595.907290
Nuclear repulsion energy	310.686904

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3023	37.84
2	A	3142	3020	46.87
3	A	3139	3018	48.49
4	A	3126	3005	48.60
5	A	3125	3004	82.71
6	A	3115	2995	1.19
7	A	3084	2965	17.94
8	A	3043	2925	25.06
9	A	3039	2922	32.51
10	A	3036	2919	16.03
11	A	3033	2916	21.01
12	A	2496	2399	42.37
13	A	1543	1484	5.50
14	A	1528	1469	14.30
15	A	1524	1465	27.99
16	A	1516	1457	4.25
17	A	1515	1456	4.50
18	A	1510	1451	4.94
19	A	1446	1390	11.63
20	A	1441	1385	24.64
21	A	1428	1373	11.44
22	A	1386	1332	0.39
23	A	1354	1301	0.38
24	A	1331	1279	0.86
25	A	1259	1210	23.19
26	A	1218	1171	4.10
27	A	1189	1143	12.96
28	A	1159	1115	1.18
29	A	1097	1055	3.02
30	A	1055	1014	19.16
31	A	1002	964	7.75
32	A	982	944	0.91
33	A	949	912	1.93
34	A	929	893	4.16
35	A	872	838	3.39
36	A	780	749	4.72
37	A	651	626	5.81
38	A	472	454	0.99
39	A	403	387	0.38
40	A	364	350	0.25
41	A	359	345	0.23
42	A	326	314	2.61
43	A	249	240	1.32
44	A	229	220	2.30
45	A	221	212	0.25
46	A	188	180	2.19
47	A	168	162	21.56
48	A	61	58	2.37

Unscaled Zero Point Vibrational Energy (zpe) 35111.4 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 33752.6 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 B3LYP/SDD

A	B	C
0.11987	0.06790	0.04632

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.171	-1.681	0.137
H2	-2.047	-2.113	-0.365
H3	-0.305	-2.311	-0.091
H4	-1.346	-1.731	1.221
C5	0.506	1.905	-0.023
H6	-0.324	2.536	0.319
H7	1.424	2.297	0.433
H8	0.597	2.009	-1.111
S9	1.824	-0.608	-0.115
H10	2.751	0.230	0.458
C11	0.274	0.435	0.366
H12	0.177	0.341	1.455
C13	-0.961	-0.216	-0.315
H14	-0.780	-0.207	-1.402
C15	-2.246	0.603	-0.033
H16	-2.417	0.708	1.049
H17	-2.208	1.607	-0.472
H18	-3.118	0.089	-0.458

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0979	1.0954	1.0995	3.9623	4.3052	4.7595	4.2779	3.1916	4.3745	2.5726	2.7645	1.5477	2.1663	2.5307	2.8446	3.5007	2.6974
H2	1.0979		1.7749	1.7761	4.7727	5.0046	5.6688	4.9532	4.1608	5.4021	3.5228	3.7785	2.1863	2.5119	2.7435	3.1768	3.7243	2.4498
H3	1.0954	1.7749		1.7730	4.2941	4.8646	4.9501	4.5295	2.7263	4.0118	2.8436	3.1075	2.2071	2.5241	3.5028	3.8571	4.3723	3.7160
H4	1.0995	1.7761	1.7730		4.2657	4.4790	4.9516	4.8165	3.6184	4.6052	2.8362	2.5814	2.1917	3.0856	2.7986	2.6692	3.8403	3.0449
C5	3.9623	4.7727	4.2941	4.2657		1.0975	1.0974	1.0971	2.8393	2.8415	1.5381	2.1768	2.5955	2.8318	3.0450	3.3353	2.7670	4.0769
H6	4.3052	5.0046	4.8646	4.4790	1.0975		1.7681	1.7812	3.8326	3.8459	2.1847	2.5216	2.8949	3.2703	2.7484	2.8726	2.2442	3.7942
H7	4.7595	5.6688	4.9501	4.9516	1.0974	1.7681		1.7755	2.9838	2.4566	2.1901	2.5353	3.5447	3.8080	4.0694	4.2019	3.8060	5.1284
H8	4.2779	4.9532	4.5295	4.8165	1.0971	1.7812	1.7755		3.0572	3.2036	2.1824	3.0892	2.8303	2.6255	3.3503	3.9293	2.9047	4.2323
S9	3.1916	4.1608	2.7263	3.6184	2.8393	3.8326	2.9838	3.0572		1.3744	1.9298	2.4656	2.8196	2.9327	4.2479	4.5903	4.6139	5.0025
H10	4.3745	5.4021	4.0118	4.6052	2.8415	3.8459	2.4566	3.2036	1.3744		2.4874	2.7627	3.8173	4.0147	5.0350	5.2230	5.2292	5.9411
C11	2.5726	3.5228	2.8436	2.8362	1.5381	2.1847	2.1901	2.1824	1.9298	2.4874		1.0974	1.5529	2.1559	2.5568	2.7889	2.8689	3.5070
H12	2.7645	3.7785	3.1075	2.5814	2.1768	2.5216	2.5353	3.0892	2.4656	2.7627	1.0974		2.1765	3.0622	2.8554	2.6506	3.3165	3.8178
C13	1.5477	2.1863	2.2071	2.1917	2.5955	2.8949	3.5447	2.8303	2.8196	3.8173	1.5529	2.1765		1.1015	1.5505	2.1985	2.2138	2.1830
H14	2.1663	2.5119	2.5241	3.0856	2.8318	3.2703	3.8080	2.6255	2.9327	4.0147	2.1559	3.0622	1.1015		2.1635	3.0854	2.4884	2.5379
C15	2.5307	2.7435	3.5028	2.7986	3.0450	2.7484	4.0694	3.3503	4.2479	5.0350	2.5568	2.8554	1.5505	2.1635		1.0997	1.0959	1.0976
H16	2.8446	3.1768	3.8571	2.6692	3.3353	2.8726	4.2019	3.9293	4.5903	5.2230	2.7889	2.6506	2.1985	3.0854	1.0997		1.7784	1.7734
H17	3.5007	3.7243	4.3723	3.8403	2.7670	2.2442	3.8060	2.9047	4.6139	5.2292	2.8689	3.3165	2.2138	2.4884	1.0959	1.7784		1.7698
H18	2.6974	2.4498	3.7160	3.0449	4.0769	3.7942	5.1284	4.2323	5.0025	5.9411	3.5070	3.8178	2.1830	2.5379	1.0976	1.7734	1.7698

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	112.137	C1	C13	H14	108.535
C1	C13	C15	109.535	H2	C1	H3	108.049
H2	C1	H4	107.854	H2	C1	C13	110.300
H3	C1	H4	107.759	H3	C1	C13	112.102
H4	C1	C13	110.627	C5	C11	S9	109.397
C5	C11	H12	110.249	C5	C11	C13	114.216
H6	C5	H7	107.326	H6	C5	H8	108.502
H6	C5	C11	110.861	H7	C5	H8	108.010
H7	C5	C11	111.304	H8	C5	C11	110.705
S9	C11	H12	105.768	S9	C11	C13	107.625
H10	S9	C11	96.213	C11	C13	H14	107.407
C11	C13	C15	110.956	H12	C11	C13	109.214
C13	C15	H16	110.969	C13	C15	H17	112.422
C13	C15	H18	109.868	H14	C13	C15	108.139
H16	C15	H17	108.196	H16	C15	H18	107.630
H17	C15	H18	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.652
2	H	0.192
3	H	0.224
4	H	0.186
5	C	-0.626
6	H	0.208
7	H	0.197
8	H	0.216
9	S	-0.059
10	H	0.075
11	C	-0.359
12	H	0.228
13	C	0.056
14	H	0.189
15	C	-0.675
16	H	0.191
17	H	0.210
18	H	0.199

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

	x	y	z	Total
	-1.027	1.548	0.693	1.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.764	2.921	1.918
y	2.921	-48.110	0.645
z	1.918	0.645	-47.493

Traceless
	x	y	z
x	1.037	2.921	1.918
y	2.921	-0.981	0.645
z	1.918	0.645	-0.056

Polar
3z²-r²	-0.112
x²-y²	1.345
xy	2.921
xz	1.918
yz	0.645

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

	x	y	z
x	12.113	-0.377	0.019
y	-0.377	10.407	0.481
z	0.019	0.481	7.920

<r²> (average value of r²) Å²

<r²>	256.951
(<r²>)^1/2	16.030

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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