CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.521949
Energy at 298.15K	-595.534769
HF Energy	-595.260767
Nuclear repulsion energy	324.328452

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3022	9.89
2	A'	3168	3007	29.35
3	A'	3151	2991	38.51
4	A'	3144	2984	32.76
5	A'	3094	2937	22.53
6	A'	3079	2923	30.09
7	A'	3073	2917	21.36
8	A'	1566	1486	8.95
9	A'	1552	1474	10.08
10	A'	1539	1461	3.51
11	A'	1533	1455	6.36
12	A'	1475	1400	2.26
13	A'	1447	1373	6.08
14	A'	1412	1340	3.39
15	A'	1277	1212	0.51
16	A'	1232	1170	42.74
17	A'	1078	1023	3.75
18	A'	1005	954	9.02
19	A'	965	916	1.01
20	A'	837	795	0.41
21	A'	739	702	0.49
22	A'	594	564	3.79
23	A'	427	405	0.01
24	A'	370	351	0.55
25	A'	326	309	0.03
26	A'	281	267	0.01
27	A'	226	215	0.44
28	A"	3181	3019	10.94
29	A"	3166	3006	30.54
30	A"	3162	3002	3.96
31	A"	3140	2980	1.96
32	A"	3070	2914	16.67
33	A"	1554	1475	2.17
34	A"	1537	1459	2.52
35	A"	1529	1451	2.59
36	A"	1517	1440	5.71
37	A"	1446	1373	7.21
38	A"	1273	1209	3.26
39	A"	1069	1015	0.03
40	A"	1007	956	3.73
41	A"	993	942	0.01
42	A"	958	909	0.25
43	A"	408	387	0.34
44	A"	312	296	0.64
45	A"	282	268	0.10
46	A"	241	228	0.05
47	A"	177	168	0.94
48	A"	43	41	2.00

Unscaled Zero Point Vibrational Energy (zpe) 35918.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34094.2 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 B2PLYP/6-31G*

A	B	C
0.12489	0.07028	0.06480

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.479	-0.937	0.000
C2	-0.098	0.522	0.000
C3	-1.387	1.356	0.000
C4	0.725	-1.841	0.000
H5	0.393	-2.880	0.000
H6	-1.142	2.417	0.000
C7	0.725	0.881	1.254
C8	0.725	0.881	-1.254
H9	1.343	-1.681	0.887
H10	1.343	-1.681	-0.887
H11	0.144	0.646	-2.148
H12	0.144	0.646	2.148
H13	0.972	1.944	1.245
H14	0.972	1.944	-1.245
H15	1.651	0.308	1.277
H16	1.651	0.308	-1.277
H17	-1.973	1.118	-0.890
H18	-1.973	1.118	0.890

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.5087	2.4670	1.5056	2.1289	3.4195	2.5157	2.5157	2.1582	2.1582	2.7399	2.7399	3.4579	3.4579	2.7776	2.7776	2.6926	2.6926
C2	1.5087		1.5351	2.5032	3.4374	2.1631	1.5426	1.5426	2.7782	2.7782	2.1648	2.1648	2.1716	2.1716	2.1761	2.1761	2.1590	2.1590
C3	2.4670	1.5351		3.8324	4.5948	1.0890	2.5024	2.5024	4.1789	4.1789	2.7318	2.7318	2.7315	2.7315	3.4581	3.4581	1.0918	1.0918
C4	1.5056	2.5032	3.8324		1.0899	4.6499	2.9971	2.9971	1.0929	1.0929	3.3370	3.3370	3.9924	3.9924	2.6655	2.6655	4.1026	4.1026
H5	2.1289	3.4374	4.5948	1.0899		5.5147	3.9778	3.9778	1.7680	1.7680	4.1354	4.1354	5.0150	5.0150	3.6564	3.6564	4.7300	4.7300
H6	3.4195	2.1631	1.0890	4.6499	5.5147		2.7239	2.7239	4.8738	4.8738	3.0667	3.0667	2.4984	2.4984	3.7254	3.7254	1.7806	1.7806
C7	2.5157	1.5426	2.5024	2.9971	3.9778	2.7239		2.5083	2.6602	3.3954	3.4591	1.0915	1.0916	2.7268	1.0887	2.7551	3.4546	2.7328
C8	2.5157	1.5426	2.5024	2.9971	3.9778	2.7239	2.5083		3.3954	2.6602	1.0915	3.4591	2.7268	1.0916	2.7551	1.0887	2.7328	3.4546
H9	2.1582	2.7782	4.1789	1.0929	1.7680	4.8738	2.6602	3.3954		1.7749	4.0076	2.9046	3.6611	4.2216	2.0495	2.9551	4.6890	4.3389
H10	2.1582	2.7782	4.1789	1.0929	1.7680	4.8738	3.3954	2.6602	1.7749		2.9046	4.0076	4.2216	3.6611	2.9551	2.0495	4.3389	4.6890
H11	2.7399	2.1648	2.7318	3.3370	4.1354	3.0667	3.4591	1.0915	4.0076	2.9046		4.2954	3.7255	1.7851	3.7564	1.7727	2.5072	3.7328
H12	2.7399	2.1648	2.7318	3.3370	4.1354	3.0667	1.0915	3.4591	2.9046	4.0076	4.2954		1.7851	3.7255	1.7727	3.7564	3.7328	2.5072
H13	3.4579	2.1716	2.7315	3.9924	5.0150	2.4984	1.0916	2.7268	3.6611	4.2216	3.7255	1.7851		2.4893	1.7717	3.0815	3.7300	3.0790
H14	3.4579	2.1716	2.7315	3.9924	5.0150	2.4984	2.7268	1.0916	4.2216	3.6611	1.7851	3.7255	2.4893		3.0815	1.7717	3.0790	3.7300
H15	2.7776	2.1761	3.4581	2.6655	3.6564	3.7254	1.0887	2.7551	2.0495	2.9551	3.7564	1.7727	1.7717	3.0815		2.5536	4.2991	3.7331
H16	2.7776	2.1761	3.4581	2.6655	3.6564	3.7254	2.7551	1.0887	2.9551	2.0495	1.7727	3.7564	3.0815	1.7717	2.5536		3.7331	4.2991
H17	2.6926	2.1590	1.0918	4.1026	4.7300	1.7806	3.4546	2.7328	4.6890	4.3389	2.5072	3.7328	3.7300	3.0790	4.2991	3.7331		1.7805
H18	2.6926	2.1590	1.0918	4.1026	4.7300	1.7806	2.7328	3.4546	4.3389	4.6890	3.7328	2.5072	3.0790	3.7300	3.7331	4.2991	1.7805

picture of Propane, 2-methyl-2-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.289	S1	C2	C7	111.062
S1	C2	C8	111.062	S1	C4	H5	109.165
S1	C4	H9	111.316	S1	C4	H10	111.316
C2	S1	C4	112.286	C2	C3	H6	109.873
C2	C3	H17	109.382	C2	C3	H18	109.382
C2	C7	H12	109.348	C2	C7	H13	109.869
C2	C7	H15	110.394	C2	C8	H11	109.348
C2	C8	H14	109.869	C2	C8	H16	110.394
C3	C2	C7	108.794	C3	C2	C8	108.794
H5	C4	H9	108.178	H5	C4	H10	108.178
H6	C3	H17	109.470	H6	C3	H18	109.470
C7	C2	C8	108.786	H9	C4	H10	108.586
H11	C8	H14	109.712	H11	C8	H16	108.797
H12	C7	H13	109.712	H12	C7	H15	108.797
H13	C7	H15	108.702	H14	C8	H16	108.702
H17	C3	H18	109.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.095
2	C	-0.109
3	C	-0.466
4	C	-0.619
5	H	0.190
6	H	0.155
7	C	-0.449
8	C	-0.449
9	H	0.182
10	H	0.182
11	H	0.169
12	H	0.169
13	H	0.152
14	H	0.152
15	H	0.153
16	H	0.153
17	H	0.169
18	H	0.169

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.846	-0.311	0.000
y	-0.311	12.030	0.000
z	0.000	0.000	8.930

<r²> (average value of r²) Å²

<r²>	226.559
(<r²>)^1/2	15.052

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: B2PLYP/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 (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)