CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-45.511411
Energy at 298.15K	-45.524027
Nuclear repulsion energy	142.056625

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 B1B95/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3024	31.90
2	A	3153	3018	84.86
3	A	3151	3016	77.76
4	A	3149	3015	20.12
5	A	3146	3012	11.08
6	A	3109	2976	22.46
7	A	3087	2955	35.50
8	A	3074	2942	16.41
9	A	3070	2939	23.77
10	A	3065	2934	36.40
11	A	3061	2930	18.26
12	A	2676	2562	26.88
13	A	1499	1435	9.13
14	A	1493	1429	15.60
15	A	1491	1427	8.75
16	A	1490	1426	0.36
17	A	1476	1413	2.03
18	A	1468	1405	6.51
19	A	1412	1352	3.94
20	A	1406	1346	14.11
21	A	1377	1318	1.78
22	A	1370	1311	1.66
23	A	1309	1253	0.30
24	A	1294	1238	14.12
25	A	1266	1212	2.78
26	A	1210	1158	8.43
27	A	1177	1127	0.58
28	A	1142	1093	2.70
29	A	1088	1042	1.92
30	A	1054	1009	1.22
31	A	1019	975	2.83
32	A	968	926	8.03
33	A	945	905	2.41
34	A	899	860	4.43
35	A	859	822	3.76
36	A	797	763	2.76
37	A	779	746	5.81
38	A	719	688	2.14
39	A	438	419	0.19
40	A	386	369	0.04
41	A	364	349	1.12
42	A	249	238	0.57
43	A	232	222	0.16
44	A	202	193	0.49
45	A	194	186	2.00
46	A	163	156	19.68
47	A	89	85	1.84
48	A	55	53	6.05

Unscaled Zero Point Vibrational Energy (zpe) 35136.8 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 33633.0 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 B1B95/CEP-31G*

A	B	C
0.14856	0.04988	0.03987

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.902	0.017
H2	-1.046	2.088	-0.317
H3	0.034	2.123	1.097
H4	0.644	2.618	-0.503
S5	-2.217	-0.403	-0.152
H6	-2.672	-1.559	0.401
C7	-0.480	-0.563	0.452
H8	-0.453	-0.393	1.541
H9	-0.142	-1.588	0.246
C10	0.434	0.453	-0.261
H11	0.372	0.262	-1.347
C12	2.522	-1.097	-0.191
H13	3.597	-1.118	0.048
H14	2.049	-1.930	0.354
H15	2.414	-1.298	-1.270
C16	1.903	0.264	0.182
H17	2.502	1.067	-0.281
H18	1.975	0.421	1.273

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1012	1.1033	1.1020	3.1933	4.3810	2.5457	2.7900	3.4999	1.5410	2.1671	3.9318	4.7068	4.3644	4.2169	2.5263	2.6662	2.7791
H2	1.1012		1.7792	1.7808	2.7573	4.0570	2.8174	3.1561	3.8271	2.2056	2.5305	4.7837	5.6541	5.1158	4.9334	3.5034	3.6916	3.7989
H3	1.1033	1.7792		1.7823	3.6060	4.6213	2.8088	2.6008	3.8112	2.1887	3.0898	4.2676	4.9296	4.5867	4.7922	2.7903	3.0170	2.5874
H4	1.1020	1.7808	1.7823		4.1753	5.4090	3.5057	3.8009	4.3439	2.1877	2.5173	4.1737	4.7938	4.8362	4.3647	2.7559	2.4298	3.1227
S5	3.1933	2.7573	3.6060	4.1753		1.3600	1.8465	2.4453	2.4222	2.7882	2.9273	4.7892	5.8611	4.5593	4.8470	4.1874	4.9440	4.5034
H6	4.3810	4.0570	4.6213	5.4090	1.3600		2.4085	2.7534	2.5342	3.7598	3.9538	5.2473	6.2939	4.7356	5.3594	4.9298	5.8417	5.1253
C7	2.5457	2.8174	2.8088	3.5057	1.8465	2.4085		1.1019	1.0991	1.5417	2.1542	3.1154	4.1339	2.8763	3.4464	2.5366	3.4758	2.7685
H8	2.7900	3.1561	2.6008	3.8009	2.4453	2.7534	1.1019		1.7890	2.1798	3.0735	3.5128	4.3763	3.1668	4.1152	2.7979	3.7655	2.5741
H9	3.4999	3.8271	3.8112	4.3439	2.4222	2.5342	1.0991	1.7890		2.1814	2.4946	2.7440	3.7739	2.2207	2.9861	2.7605	3.7842	3.0943
C10	1.5410	2.2056	2.1887	2.1877	2.7882	3.7598	1.5417	2.1798	2.1814		1.1040	2.6011	3.5453	2.9440	2.8289	1.5464	2.1567	2.1747
H11	2.1671	2.5305	3.0898	2.5173	2.9273	3.9538	2.1542	3.0735	2.4946	1.1040		2.7935	3.7753	3.2418	2.5706	2.1644	2.5144	3.0758
C12	3.9318	4.7837	4.2676	4.1737	4.7892	5.2473	3.1154	3.5128	2.7440	2.6011	2.7935		1.1017	1.1018	1.1031	1.5407	2.1659	2.1788
H13	4.7068	5.6541	4.9296	4.7938	5.8611	6.2939	4.1339	4.3763	3.7739	3.5453	3.7753	1.1017		1.7741	1.7804	2.1903	2.4667	2.5501
H14	4.3644	5.1158	4.5867	4.8362	4.5593	4.7356	2.8763	3.1668	2.2207	2.9440	3.2418	1.1018	1.7741		1.7804	2.2055	3.0968	2.5255
H15	4.2169	4.9334	4.7922	4.3647	4.8470	5.3594	3.4464	4.1152	2.9861	2.8289	2.5706	1.1031	1.7804	1.7804		2.1931	2.5651	3.1011
C16	2.5263	3.5034	2.7903	2.7559	4.1874	4.9298	2.5366	2.7979	2.7605	1.5464	2.1644	1.5407	2.1903	2.2055	2.1931		1.1034	1.1045
H17	2.6662	3.6916	3.0170	2.4298	4.9440	5.8417	3.4758	3.7655	3.7842	2.1567	2.5144	2.1659	2.4667	3.0968	2.5651	1.1034		1.7637
H18	2.7791	3.7989	2.5874	3.1227	4.5034	5.1253	2.7685	2.5741	3.0943	2.1747	3.0758	2.1788	2.5501	2.5255	3.1011	1.1045	1.7637

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	111.341	C1	C10	H11	108.914
C1	C10	C16	109.822	H2	C1	H3	107.617
H2	C1	H4	107.852	H2	C1	C10	112.104
H3	C1	H4	107.834	H3	C1	C10	110.637
H4	C1	C10	110.632	S5	C7	H8	109.458
S5	C7	H9	107.925	S5	C7	C10	110.433
H6	S5	C7	96.189	C7	C10	H11	107.876
C7	C10	C16	110.457	H8	C7	H9	108.742
H8	C7	C10	109.972	H9	C7	C10	110.265
C10	C16	C12	114.826	C10	C16	H17	107.790
C10	C16	H18	109.109	H11	C10	C16	108.347
C12	C16	H17	108.881	C12	C16	H18	109.816
H13	C12	H14	107.237	H13	C12	H15	107.708
H13	C12	C16	110.880	H14	C12	H15	107.701
H14	C12	C16	112.086	H15	C12	C16	111.026
H17	C16	H18	106.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	H	0.188
3	H	0.129
4	H	0.148
5	S	-0.179
6	H	0.121
7	C	-0.444
8	H	0.171
9	H	0.184
10	C	-0.003
11	H	0.156
12	C	-0.434
13	H	0.175
14	H	0.131
15	H	0.138
16	C	-0.283
17	H	0.151
18	H	0.118

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

	x	y	z	Total
	1.477	-0.732	0.747	1.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.239	2.756	-1.445
y	2.756	-44.468	-1.724
z	-1.445	-1.724	-46.313

Traceless
	x	y	z
x	-2.849	2.756	-1.445
y	2.756	2.808	-1.724
z	-1.445	-1.724	0.041

Polar
3z²-r²	0.082
x²-y²	-3.771
xy	2.756
xz	-1.445
yz	-1.724

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

	x	y	z
x	12.589	0.124	0.367
y	0.124	9.947	-0.314
z	0.367	-0.314	8.135

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-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 (1-Butanethiol, 2-methyl-)

using model chemistry: B1B95/CEP-31G*

States and conformations

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