CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-594.619863
Energy at 298.15K	-594.632719
HF Energy	-593.839192
Nuclear repulsion energy	296.189447

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3036	6.31
2	A'	3194	3011	28.28
3	A'	3111	2933	19.09
4	A'	3104	2927	62.09
5	A'	3102	2925	23.68
6	A'	3095	2918	2.08
7	A'	3091	2915	5.34
8	A'	1574	1485	4.52
9	A'	1562	1473	1.39
10	A'	1554	1465	0.50
11	A'	1552	1463	1.34
12	A'	1546	1458	13.63
13	A'	1472	1388	2.79
14	A'	1450	1368	2.48
15	A'	1437	1355	5.43
16	A'	1386	1307	7.29
17	A'	1299	1225	12.32
18	A'	1164	1098	2.79
19	A'	1115	1052	0.95
20	A'	1075	1014	1.37
21	A'	1029	970	7.30
22	A'	935	882	1.37
23	A'	813	767	1.20
24	A'	765	722	1.71
25	A'	434	409	0.54
26	A'	327	308	0.52
27	A'	246	232	0.01
28	A'	120	114	1.00
29	A"	3205	3022	9.69
30	A"	3192	3010	40.28
31	A"	3166	2985	39.41
32	A"	3148	2968	0.81
33	A"	3134	2955	3.25
34	A"	1565	1475	7.15
35	A"	1530	1443	9.03
36	A"	1371	1293	0.31
37	A"	1351	1274	0.39
38	A"	1280	1207	0.11
39	A"	1129	1065	0.81
40	A"	1030	971	3.92
41	A"	963	909	0.94
42	A"	825	778	0.04
43	A"	761	718	4.29
44	A"	260	245	0.03
45	A"	182	171	0.52
46	A"	133	125	0.02
47	A"	98	92	0.72
48	A"	53	50	0.88

Unscaled Zero Point Vibrational Energy (zpe) 36572.1 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 34487.5 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 MP2/6-31G*

A	B	C
0.36670	0.03184	0.03012

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.854	-2.080	0.000
C2	-2.183	-0.710	0.000
C3	2.253	2.132	0.000
S4	1.808	0.379	0.000
C5	0.000	0.561	0.000
C6	-0.661	-0.810	0.000
H7	3.343	2.187	0.000
H8	-3.943	-1.987	0.000
H9	-2.564	-2.656	0.884
H10	-2.564	-2.656	-0.884
H11	-2.509	-0.141	0.879
H12	-2.509	-0.141	-0.879
H13	1.875	2.635	0.893
H14	1.875	2.635	-0.893
H15	-0.331	-1.374	-0.881
H16	-0.331	-1.374	0.881
H17	-0.303	1.127	-0.888
H18	-0.303	1.127	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5248	6.6197	5.2705	3.8882	2.5340	7.5237	1.0937	1.0942	1.0942	2.1569	2.1569	6.7368	6.7368	2.7636	2.7636	4.1926	4.1926
C2	1.5248		5.2689	4.1376	2.5266	1.5259	6.2400	2.1742	2.1706	2.1706	1.0969	1.0969	5.3345	5.3345	2.1559	2.1559	2.7748	2.7748
C3	6.6197	5.2689		1.8090	2.7467	4.1409	1.0915	7.4406	6.8492	6.8492	5.3494	5.3494	1.0922	1.0922	4.4438	4.4438	2.8866	2.8866
S4	5.2705	4.1376	1.8090		1.8175	2.7403	2.3718	6.2191	5.3952	5.3952	4.4364	4.4364	2.4273	2.4273	2.9026	2.9026	2.4096	2.4096
C5	3.8882	2.5266	2.7467	1.8175		1.5221	3.7175	4.6949	4.2077	4.2077	2.7496	2.7496	2.9348	2.9348	2.1519	2.1519	1.0956	1.0956
C6	2.5340	1.5259	4.1409	2.7403	1.5221		5.0013	3.4872	2.7949	2.7949	2.1533	2.1533	4.3697	4.3697	1.0967	1.0967	2.1607	2.1607
H7	7.5237	6.2400	1.0915	2.3718	3.7175	5.0013		8.3973	7.6896	7.6896	6.3591	6.3591	1.7760	1.7760	5.1920	5.1920	3.8996	3.8996
H8	1.0937	2.1742	7.4406	6.2191	4.6949	3.4872	8.3973		1.7696	1.7696	2.4977	2.4977	7.4839	7.4839	3.7684	3.7684	4.8720	4.8720
H9	1.0942	2.1706	6.8492	5.3952	4.2077	2.7949	7.6896	1.7696		1.7685	2.5156	3.0721	6.9062	7.1311	3.1217	2.5748	4.7499	4.4070
H10	1.0942	2.1706	6.8492	5.3952	4.2077	2.7949	7.6896	1.7696	1.7685		3.0721	2.5156	7.1311	6.9062	2.5748	3.1217	4.4070	4.7499
H11	2.1569	1.0969	5.3494	4.4364	2.7496	2.1533	6.3591	2.4977	2.5156	3.0721		1.7584	5.1886	5.4829	3.0598	2.5030	3.0977	2.5442
H12	2.1569	1.0969	5.3494	4.4364	2.7496	2.1533	6.3591	2.4977	3.0721	2.5156	1.7584		5.4829	5.1886	2.5030	3.0598	2.5442	3.0977
H13	6.7368	5.3345	1.0922	2.4273	2.9348	4.3697	1.7760	7.4839	6.9062	7.1311	5.1886	5.4829		1.7858	4.9075	4.5758	3.1919	2.6490
H14	6.7368	5.3345	1.0922	2.4273	2.9348	4.3697	1.7760	7.4839	7.1311	6.9062	5.4829	5.1886	1.7858		4.5758	4.9075	2.6490	3.1919
H15	2.7636	2.1559	4.4438	2.9026	2.1519	1.0967	5.1920	3.7684	3.1217	2.5748	3.0598	2.5030	4.9075	4.5758		1.7616	2.5013	3.0634
H16	2.7636	2.1559	4.4438	2.9026	2.1519	1.0967	5.1920	3.7684	2.5748	3.1217	2.5030	3.0598	4.5758	4.9075	1.7616		3.0634	2.5013
H17	4.1926	2.7748	2.8866	2.4096	1.0956	2.1607	3.8996	4.8720	4.7499	4.4070	3.0977	2.5442	3.1919	2.6490	2.5013	3.0634		1.7757
H18	4.1926	2.7748	2.8866	2.4096	1.0956	2.1607	3.8996	4.8720	4.4070	4.7499	2.5442	3.0977	2.6490	3.1919	3.0634	2.5013	1.7757

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.324	C1	C2	H11	109.629
C1	C2	H12	109.629	C2	C1	H8	111.191
C2	C1	H9	110.880	C2	C1	H10	110.880
C2	C6	C5	111.979	C2	C6	H15	109.493
C2	C6	H16	109.493	C3	S4	C5	98.473
S4	C3	H7	107.103	S4	C3	H13	111.159
S4	C3	H14	111.159	S4	C5	C6	109.971
S4	C5	H17	109.090	S4	C5	H18	109.090
C5	C6	H15	109.440	C5	C6	H16	109.440
C6	C2	H11	109.274	C6	C2	H12	109.274
C6	C5	H17	110.194	C6	C5	H18	110.194
H7	C3	H13	108.830	H7	C3	H14	108.830
H8	C1	H9	107.961	H8	C1	H10	107.961
H9	C1	H10	107.830	H11	C2	H12	106.543
H13	C3	H14	109.673	H15	C6	H16	106.863
H17	C5	H18	108.265

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)

using model chemistry: MP2/6-31G*

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 (Butane, 1-(methylthio)-)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)