CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-595.806297
Energy at 298.15K
HF Energy	-595.806297
Nuclear repulsion energy	325.516068

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3020	5.23
2	A	3168	3001	27.61
3	A	3157	2989	31.49
4	A	3149	2983	27.39
5	A	3091	2927	20.43
6	A	3079	2916	26.08
7	A	3074	2911	16.52
8	A	1548	1466	9.21
9	A	1534	1453	11.21
10	A	1515	1435	2.40
11	A	1508	1428	8.52
12	A	1455	1378	3.01
13	A	1426	1350	8.94
14	A	1386	1313	2.17
15	A	1273	1206	0.11
16	A	1222	1158	41.78
17	A	1066	1010	3.71
18	A	989	936	9.54
19	A	966	915	1.06
20	A	852	807	0.39
21	A	747	708	0.54
22	A	610	578	4.15
23	A	429	406	0.05
24	A	374	354	0.39
25	A	335	317	0.01
26	A	295	279	0.00
27	A	238	225	0.51
28	A	3178	3010	5.82
29	A	3166	2998	17.46
30	A	3160	2992	9.67
31	A	3146	2979	1.44
32	A	3073	2910	15.78
33	A	1538	1456	1.29
34	A	1517	1436	5.11
35	A	1508	1428	2.67
36	A	1496	1417	5.71
37	A	1428	1352	10.41
38	A	1269	1201	2.06
39	A	1059	1003	0.02
40	A	987	934	3.47
41	A	980	928	0.34
42	A	954	904	0.44
43	A	407	385	0.38
44	A	326	308	0.43
45	A	289	274	0.21
46	A	248	234	0.08
47	A	168	159	1.36
48	A	43i	40i	1.53

Unscaled Zero Point Vibrational Energy (zpe) 35763.0 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 33867.5 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 M06-2X/6-31G*

A	B	C
0.12523	0.07124	0.06553

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

Geometric Data calculated at M06-2X/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	0.523	0.000
C3	-1.387	1.355	0.000
C4	0.725	-1.842	0.000
H5	0.392	-2.880	0.000
H6	-1.142	2.416	0.000
C7	0.725	0.881	1.253
C8	0.725	0.881	-1.253
H9	1.342	-1.681	0.888
H10	1.342	-1.681	-0.888
H11	0.144	0.646	-2.147
H12	0.144	0.646	2.147
H13	0.971	1.945	1.243
H14	0.971	1.945	-1.243
H15	1.651	0.309	1.275
H16	1.651	0.309	-1.275
H17	-1.972	1.116	-0.891
H18	-1.972	1.116	0.891

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.5088	2.4657	1.5055	2.1284	3.4185	2.5154	2.5154	2.1576	2.1576	2.7393	2.7393	3.4575	3.4575	2.7778	2.7778	2.6906	2.6906
C2	1.5088		1.5341	2.5036	3.4374	2.1620	1.5416	1.5416	2.7782	2.7782	2.1640	2.1640	2.1703	2.1703	2.1753	2.1753	2.1578	2.1578
C3	2.4657	1.5341		3.8313	4.5930	1.0892	2.5008	2.5008	4.1775	4.1775	2.7302	2.7302	2.7296	2.7296	3.4567	3.4567	1.0921	1.0921
C4	1.5055	2.5036	3.8313		1.0899	4.6492	2.9977	2.9977	1.0929	1.0929	3.3371	3.3371	3.9932	3.9932	2.6666	2.6666	4.1005	4.1005
H5	2.1284	3.4374	4.5930	1.0899		5.5134	3.9782	3.9782	1.7681	1.7681	4.1353	4.1353	5.0157	5.0157	3.6578	3.6578	4.7271	4.7271
H6	3.4185	2.1620	1.0892	4.6492	5.5134		2.7221	2.7221	4.8728	4.8728	3.0651	3.0651	2.4957	2.4957	3.7236	3.7236	1.7813	1.7813
C7	2.5154	1.5416	2.5008	2.9977	3.9782	2.7221		2.5063	2.6610	3.3958	3.4573	1.0918	1.0918	2.7242	1.0888	2.7530	3.4531	2.7312
C8	2.5154	1.5416	2.5008	2.9977	3.9782	2.7221	2.5063		3.3958	2.6610	1.0918	3.4573	2.7242	1.0918	2.7530	1.0888	2.7312	3.4531
H9	2.1576	2.7782	4.1775	1.0929	1.7681	4.8728	2.6610	3.3958		1.7758	4.0076	2.9045	3.6625	4.2222	2.0512	2.9558	4.6869	4.3363
H10	2.1576	2.7782	4.1775	1.0929	1.7681	4.8728	3.3958	2.6610	1.7758		2.9045	4.0076	4.2222	3.6625	2.9558	2.0512	4.3363	4.6869
H11	2.7393	2.1640	2.7302	3.3371	4.1353	3.0651	3.4573	1.0918	4.0076	2.9045		4.2937	3.7230	1.7858	3.7546	1.7733	2.5049	3.7313
H12	2.7393	2.1640	2.7302	3.3371	4.1353	3.0651	1.0918	3.4573	2.9045	4.0076	4.2937		1.7858	3.7230	1.7733	3.7546	3.7313	2.5049
H13	3.4575	2.1703	2.7296	3.9932	5.0157	2.4957	1.0918	2.7242	3.6625	4.2222	3.7230	1.7858		2.4855	1.7721	3.0790	3.7280	3.0774
H14	3.4575	2.1703	2.7296	3.9932	5.0157	2.4957	2.7242	1.0918	4.2222	3.6625	1.7858	3.7230	2.4855		3.0790	1.7721	3.0774	3.7280
H15	2.7778	2.1753	3.4567	2.6666	3.6578	3.7236	1.0888	2.7530	2.0512	2.9558	3.7546	1.7733	1.7721	3.0790		2.5508	4.2974	3.7315
H16	2.7778	2.1753	3.4567	2.6666	3.6578	3.7236	2.7530	1.0888	2.9558	2.0512	1.7733	3.7546	3.0790	1.7721	2.5508		3.7315	4.2974
H17	2.6906	2.1578	1.0921	4.1005	4.7271	1.7813	3.4531	2.7312	4.6869	4.3363	2.5049	3.7313	3.7280	3.0774	4.2974	3.7315		1.7813
H18	2.6906	2.1578	1.0921	4.1005	4.7271	1.7813	2.7312	3.4531	4.3363	4.6869	3.7313	2.5049	3.0774	3.7280	3.7315	4.2974	1.7813

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	108.252	S1	C2	C7	111.091
S1	C2	C8	111.091	S1	C4	H5	109.139
S1	C4	H9	111.277	S1	C4	H10	111.277
C2	S1	C4	112.315	C2	C3	H6	109.851
C2	C3	H17	109.346	C2	C3	H18	109.346
C2	C7	H12	109.328	C2	C7	H13	109.829
C2	C7	H15	110.389	C2	C8	H11	109.328
C2	C8	H14	109.829	C2	C8	H16	110.389
C3	C2	C7	108.798	C3	C2	C8	108.798
H5	C4	H9	108.194	H5	C4	H10	108.194
H6	C3	H17	109.501	H6	C3	H18	109.501
C7	C2	C8	108.755	H9	C4	H10	108.661
H11	C8	H14	109.740	H11	C8	H16	108.826
H12	C7	H13	109.740	H12	C7	H15	108.826
H13	C7	H15	108.711	H14	C8	H16	108.711
H17	C3	H18	109.280

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.099
2	C	-0.129
3	C	-0.476
4	C	-0.644
5	H	0.202
6	H	0.160
7	C	-0.460
8	C	-0.460
9	H	0.190
10	H	0.190
11	H	0.175
12	H	0.175
13	H	0.158
14	H	0.158
15	H	0.157
16	H	0.157
17	H	0.175
18	H	0.175

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

	x	y	z	Total
	1.534	0.671	0.000	1.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.036	-2.737	0.000
y	-2.737	-44.640	0.000
z	0.000	0.000	-48.210

Traceless
	x	y	z
x	-1.611	-2.737	0.000
y	-2.737	3.483	0.000
z	0.000	0.000	-1.871

Polar
3z²-r²	-3.743
x²-y²	-3.396
xy	-2.737
xz	0.000
yz	0.000

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

	x	y	z
x	9.996	-0.317	0.000
y	-0.317	12.172	0.000
z	0.000	0.000	9.041

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

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