CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-594.732175
Energy at 298.15K	-594.744937
HF Energy	-593.870034
Nuclear repulsion energy	294.863216

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3048	6.07
2	A'	3179	3028	27.47
3	A'	3079	2933	21.57
4	A'	3078	2932	17.86
5	A'	3077	2931	71.92
6	A'	3071	2925	4.18
7	A'	3065	2919	16.04
8	A'	1506	1434	4.07
9	A'	1494	1423	0.77
10	A'	1484	1414	1.53
11	A'	1483	1412	3.24
12	A'	1479	1408	6.63
13	A'	1413	1346	1.84
14	A'	1398	1332	3.23
15	A'	1355	1291	5.84
16	A'	1328	1265	4.97
17	A'	1240	1181	17.62
18	A'	1136	1082	1.02
19	A'	1104	1051	0.78
20	A'	1062	1012	0.09
21	A'	983	936	4.79
22	A'	915	872	0.81
23	A'	796	759	1.59
24	A'	748	712	2.05
25	A'	422	402	0.37
26	A'	320	305	0.39
27	A'	238	226	0.01
28	A'	115	110	0.75
29	A"	3181	3030	10.27
30	A"	3176	3025	39.82
31	A"	3145	2996	44.44
32	A"	3125	2976	0.20
33	A"	3117	2969	3.96
34	A"	1497	1426	6.73
35	A"	1466	1397	7.31
36	A"	1330	1266	0.31
37	A"	1305	1243	0.31
38	A"	1231	1173	0.16
39	A"	1079	1028	0.46
40	A"	980	933	2.79
41	A"	925	881	0.51
42	A"	797	759	0.00
43	A"	748	712	3.05
44	A"	261	249	0.03
45	A"	180	172	0.53
46	A"	131	125	0.02
47	A"	96	92	0.48
48	A"	53	51	0.63

Unscaled Zero Point Vibrational Energy (zpe) 35795.4 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 34095.1 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 MP2/cc-pVDZ

A	B	C
0.36078	0.03165	0.02992

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.848	-2.118	0.000
C2	-2.187	-0.737	0.000
C3	2.235	2.167	0.000
S4	1.818	0.399	0.000
C5	0.000	0.559	0.000
C6	-0.658	-0.821	0.000
H7	3.333	2.248	0.000
H8	-3.948	-2.039	0.000
H9	-2.549	-2.696	0.891
H10	-2.549	-2.696	-0.891
H11	-2.521	-0.165	0.886
H12	-2.521	-0.165	-0.886
H13	1.842	2.667	0.900
H14	1.842	2.667	-0.900
H15	-0.318	-1.387	-0.887
H16	-0.318	-1.387	0.887
H17	-0.313	1.130	-0.894
H18	-0.313	1.130	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5306	6.6482	5.3015	3.9087	2.5452	7.5675	1.1024	1.1034	1.1034	2.1696	2.1696	6.7607	6.7607	2.7787	2.7787	4.2162	4.2162
C2	1.5306		5.2908	4.1632	2.5427	1.5320	6.2759	2.1898	2.1822	2.1822	1.1061	1.1061	5.3516	5.3516	2.1690	2.1690	2.7929	2.7929
C3	6.6482	5.2908		1.8161	2.7533	4.1592	1.1011	7.4781	6.8797	6.8797	5.3700	5.3700	1.1025	1.1025	4.4656	4.4656	2.8924	2.8924
S4	5.3015	4.1632	1.8161		1.8246	2.7601	2.3902	6.2600	5.4262	5.4262	4.4634	4.4634	2.4402	2.4402	2.9228	2.9228	2.4231	2.4231
C5	3.9087	2.5427	2.7533	1.8246		1.5293	3.7365	4.7263	4.2295	4.2295	2.7680	2.7680	2.9409	2.9409	2.1630	2.1630	1.1059	1.1059
C6	2.5452	1.5320	4.1592	2.7601	1.5293		5.0346	3.5082	2.8080	2.8080	2.1647	2.1647	4.3854	4.3854	1.1060	1.1060	2.1741	2.1741
H7	7.5675	6.2759	1.1011	2.3902	3.7365	5.0346		8.4495	7.7354	7.7354	6.3930	6.3930	1.7917	1.7917	5.2283	5.2283	3.9168	3.9168
H8	1.1024	2.1898	7.4781	6.2600	4.7263	3.5082	8.4495		1.7836	1.7836	2.5174	2.5174	7.5159	7.5159	3.7929	3.7929	4.9050	4.9050
H9	1.1034	2.1822	6.8797	5.4262	4.2295	2.8080	7.7354	1.7836		1.7819	2.5316	3.0930	6.9318	7.1595	3.1387	2.5863	4.7777	4.4318
H10	1.1034	2.1822	6.8797	5.4262	4.2295	2.8080	7.7354	1.7836	1.7819		3.0930	2.5316	7.1595	6.9318	2.5863	3.1387	4.4318	4.7777
H11	2.1696	1.1061	5.3700	4.4634	2.7680	2.1647	6.3930	2.5174	2.5316	3.0930		1.7719	5.2013	5.4995	3.0806	2.5190	3.1175	2.5594
H12	2.1696	1.1061	5.3700	4.4634	2.7680	2.1647	6.3930	2.5174	3.0930	2.5316	1.7719		5.4995	5.2013	2.5190	3.0806	2.5594	3.1175
H13	6.7607	5.3516	1.1025	2.4402	2.9409	4.3854	1.7917	7.5159	6.9318	7.1595	5.2013	5.4995		1.8009	4.9301	4.5945	3.1980	2.6471
H14	6.7607	5.3516	1.1025	2.4402	2.9409	4.3854	1.7917	7.5159	7.1595	6.9318	5.4995	5.2013	1.8009		4.5945	4.9301	2.6471	3.1980
H15	2.7787	2.1690	4.4656	2.9228	2.1630	1.1060	5.2283	3.7929	3.1387	2.5863	3.0806	2.5190	4.9301	4.5945		1.7748	2.5176	3.0842
H16	2.7787	2.1690	4.4656	2.9228	2.1630	1.1060	5.2283	3.7929	2.5863	3.1387	2.5190	3.0806	4.5945	4.9301	1.7748		3.0842	2.5176
H17	4.2162	2.7929	2.8924	2.4231	1.1059	2.1741	3.9168	4.9050	4.7777	4.4318	3.1175	2.5594	3.1980	2.6471	2.5176	3.0842		1.7881
H18	4.2162	2.7929	2.8924	2.4231	1.1059	2.1741	3.9168	4.9050	4.4318	4.7777	2.5594	3.1175	2.6471	3.1980	3.0842	2.5176	1.7881

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	112.417	C1	C2	H11	109.688
C1	C2	H12	109.688	C2	C1	H8	111.499
C2	C1	H9	110.838	C2	C1	H10	110.838
C2	C6	C5	112.323	C2	C6	H15	109.554
C2	C6	H16	109.554	C3	S4	C5	98.268
S4	C3	H7	107.496	S4	C3	H13	111.085
S4	C3	H14	111.085	S4	C5	C6	110.453
S4	C5	H17	109.082	S4	C5	H18	109.082
C5	C6	H15	109.272	C5	C6	H16	109.272
C6	C2	H11	109.214	C6	C2	H12	109.214
C6	C5	H17	110.143	C6	C5	H18	110.143
H7	C3	H13	108.792	H7	C3	H14	108.792
H8	C1	H9	107.910	H8	C1	H10	107.910
H9	C1	H10	107.692	H11	C2	H12	106.438
H13	C3	H14	109.515	H15	C6	H16	106.707
H17	C5	H18	107.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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