CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-595.952758
Energy at 298.15K	-595.965640
Nuclear repulsion energy	313.846094

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3000	24.26
2	A	3131	2999	35.22
3	A	3126	2995	28.87
4	A	3116	2985	36.77
5	A	3112	2981	57.95
6	A	3104	2974	0.53
7	A	3055	2927	34.62
8	A	3052	2924	21.61
9	A	3047	2919	16.56
10	A	3042	2915	14.42
11	A	3024	2897	5.26
12	A	2680	2567	28.84
13	A	1548	1483	2.97
14	A	1535	1471	3.66
15	A	1532	1468	17.01
16	A	1522	1458	1.87
17	A	1520	1457	3.57
18	A	1515	1451	1.04
19	A	1453	1392	4.19
20	A	1441	1380	6.64
21	A	1431	1371	2.25
22	A	1401	1342	0.67
23	A	1367	1310	0.70
24	A	1339	1282	4.33
25	A	1271	1218	33.96
26	A	1207	1156	2.83
27	A	1191	1141	8.94
28	A	1158	1109	0.75
29	A	1095	1049	2.31
30	A	1046	1002	9.24
31	A	997	955	2.32
32	A	976	935	0.30
33	A	944	904	0.83
34	A	925	886	2.20
35	A	903	865	3.60
36	A	789	756	2.86
37	A	682	654	3.77
38	A	477	457	0.51
39	A	406	389	0.65
40	A	372	356	0.17
41	A	363	347	0.29
42	A	335	321	1.51
43	A	253	243	1.61
44	A	240	230	2.76
45	A	229	219	0.25
46	A	200	192	3.12
47	A	180	172	14.02
48	A	61	59	1.51

Unscaled Zero Point Vibrational Energy (zpe) 35260.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 33779.4 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 B3LYPultrafine/6-31G*

A	B	C
0.12175	0.06977	0.04735

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.184	-1.658	0.112
H2	-2.087	-2.056	-0.364
H3	-0.348	-2.308	-0.164
H4	-1.319	-1.731	1.198
C5	0.550	1.879	-0.041
H6	-0.268	2.523	0.299
H7	1.471	2.258	0.414
H8	0.645	1.982	-1.128
S9	1.780	-0.626	-0.097
H10	2.709	0.210	0.412
C11	0.299	0.421	0.351
H12	0.180	0.352	1.439
C13	-0.955	-0.197	-0.314
H14	-0.792	-0.176	-1.401
C15	-2.215	0.632	-0.004
H16	-2.379	0.712	1.078
H17	-2.164	1.644	-0.415
H18	-3.099	0.147	-0.436

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0960	1.0940	1.0976	3.9421	4.2841	4.7407	4.2574	3.1449	4.3284	2.5643	2.7674	1.5381	2.1534	2.5136	2.8248	3.4843	2.6878
H2	1.0960		1.7686	1.7713	4.7480	4.9714	5.6460	4.9344	4.1316	5.3613	3.5126	3.7664	2.1765	2.5070	2.7142	3.1346	3.7010	2.4250
H3	1.0940	1.7686		1.7693	4.2847	4.8543	4.9495	4.5080	2.7136	4.0029	2.8514	3.1501	2.2017	2.5050	3.4862	3.8457	4.3568	3.6971
H4	1.0976	1.7713	1.7693		4.2501	4.4732	4.9308	4.8013	3.5355	4.5400	2.8223	2.5768	2.1841	3.0746	2.7984	2.6658	3.8352	3.0603
C5	3.9421	4.7480	4.2847	4.2501		1.0955	1.0953	1.0956	2.7916	2.7668	1.5314	2.1597	2.5793	2.8064	3.0340	3.3462	2.7495	4.0581
H6	4.2841	4.9714	4.8543	4.4732	1.0955		1.7633	1.7788	3.7775	3.7721	2.1785	2.4932	2.8722	3.2332	2.7317	2.8886	2.2083	3.7678
H7	4.7407	5.6460	4.9495	4.9308	1.0953	1.7633		1.7715	2.9454	2.3932	2.1805	2.5209	3.5281	3.7875	4.0512	4.2023	3.7787	5.1051
H8	4.2574	4.9344	4.5080	4.8013	1.0956	1.7788	1.7715		3.0256	3.1266	2.1782	3.0767	2.8234	2.6069	3.3563	3.9528	2.9170	4.2256
S9	3.1449	4.1316	2.7136	3.5355	2.7916	3.7775	2.9454	3.0256		1.3499	1.8676	2.4242	2.7771	2.9188	4.1895	4.5244	4.5616	4.9510
H10	4.3284	5.3613	4.0029	4.5400	2.7668	3.7721	2.3932	3.1266	1.3499		2.4200	2.7340	3.7581	3.9622	4.9602	5.1566	5.1467	5.8699
C11	2.5643	3.5126	2.8514	2.8223	1.5314	2.1785	2.1805	2.1782	1.8676	2.4200		1.0973	1.5484	2.1488	2.5483	2.7909	2.8550	3.4985
H12	2.7674	3.7664	3.1501	2.5768	2.1597	2.4932	2.5209	3.0767	2.4242	2.7340	1.0973		2.1593	3.0483	2.8104	2.6093	3.2560	3.7821
C13	1.5381	2.1765	2.2017	2.1841	2.5793	2.8722	3.5281	2.8234	2.7771	3.7581	1.5484	2.1593		1.1000	1.5395	2.1891	2.2050	2.1742
H14	2.1534	2.5070	2.5050	3.0746	2.8064	3.2332	3.7875	2.6069	2.9188	3.9622	2.1488	3.0483	1.1000		2.1515	3.0751	2.4835	2.5212
C15	2.5136	2.7142	3.4862	2.7984	3.0340	2.7317	4.0512	3.3563	4.1895	4.9602	2.5483	2.8104	1.5395	2.1515		1.0979	1.0940	1.0958
H16	2.8248	3.1346	3.8457	2.6658	3.3462	2.8886	4.2023	3.9528	4.5244	5.1566	2.7909	2.6093	2.1891	3.0751	1.0979		1.7736	1.7687
H17	3.4843	3.7010	4.3568	3.8352	2.7495	2.2083	3.7787	2.9170	4.5616	5.1467	2.8550	3.2560	2.2050	2.4835	1.0940	1.7736		1.7650
H18	2.6878	2.4250	3.6971	3.0603	4.0581	3.7678	5.1051	4.2256	4.9510	5.8699	3.4985	3.7821	2.1742	2.5212	1.0958	1.7687	1.7650

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	112.364	C1	C13	H14	108.282
C1	C13	C15	109.519	H2	C1	H3	107.723
H2	C1	H4	107.704	H2	C1	C13	110.311
H3	C1	H4	107.663	H3	C1	C13	112.443
H4	C1	C13	110.816	C5	C11	S9	110.044
C5	C11	H12	109.380	C5	C11	C13	113.756
H6	C5	H7	107.193	H6	C5	H8	108.547
H6	C5	C11	110.973	H7	C5	H8	107.913
H7	C5	C11	111.137	H8	C5	C11	110.935
S9	C11	H12	106.804	S9	C11	C13	108.415
H10	S9	C11	96.219	C11	C13	H14	107.247
C11	C13	C15	111.229	H12	C11	C13	108.195
C13	C15	H16	111.091	C13	C15	H17	112.607
C13	C15	H18	110.040	H14	C13	C15	108.040
H16	C15	H17	108.022	H16	C15	H18	107.463
H17	C15	H18	107.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	H	0.142
3	H	0.171
4	H	0.143
5	C	-0.447
6	H	0.154
7	H	0.145
8	H	0.163
9	S	-0.100
10	H	0.083
11	C	-0.215
12	H	0.160
13	C	-0.073
14	H	0.140
15	C	-0.451
16	H	0.142
17	H	0.149
18	H	0.148

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

	x	y	z	Total
	-0.954	1.424	0.593	1.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.689	2.784	1.674
y	2.784	-48.024	0.706
z	1.674	0.706	-48.001

Traceless
	x	y	z
x	1.323	2.784	1.674
y	2.784	-0.679	0.706
z	1.674	0.706	-0.644

Polar
3z²-r²	-1.288
x²-y²	1.335
xy	2.784
xz	1.674
yz	0.706

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

	x	y	z
x	12.034	-0.269	0.057
y	-0.269	10.511	0.234
z	0.057	0.234	8.422

<r²> (average value of r²) Å²

<r²>	252.333
(<r²>)^1/2	15.885

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

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