CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-595.972747
Energy at 298.15K	-595.985491
Nuclear repulsion energy	322.984318

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3025	9.30
2	A	3131	3008	30.05
3	A	3114	2992	34.72
4	A	3105	2984	36.87
5	A	3056	2936	24.07
6	A	3045	2925	33.11
7	A	3038	2919	24.63
8	A	1532	1472	7.20
9	A	1517	1457	8.48
10	A	1503	1444	2.78
11	A	1496	1438	7.68
12	A	1443	1386	1.75
13	A	1414	1359	5.35
14	A	1373	1319	3.28
15	A	1251	1202	1.10
16	A	1202	1155	47.94
17	A	1056	1015	3.34
18	A	981	942	8.99
19	A	945	908	0.95
20	A	815	783	0.56
21	A	718	690	0.47
22	A	576	553	4.36
23	A	422	406	0.01
24	A	363	349	0.81
25	A	318	306	0.04
26	A	282	271	0.01
27	A	220	212	0.40
28	A	3141	3018	11.78
29	A	3130	3007	33.67
30	A	3126	3004	2.60
31	A	3101	2979	2.49
32	A	3034	2915	17.52
33	A	1519	1459	1.90
34	A	1502	1443	1.98
35	A	1493	1435	2.63
36	A	1481	1423	4.95
37	A	1414	1359	6.06
38	A	1245	1197	4.42
39	A	1048	1007	0.02
40	A	982	944	3.68
41	A	973	935	0.08
42	A	936	899	0.19
43	A	403	387	0.35
44	A	304	292	0.76
45	A	278	267	0.09
46	A	235	226	0.03
47	A	176	169	0.92
48	A	57	55	1.94

Unscaled Zero Point Vibrational Energy (zpe) 35320.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 33935.8 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 B3LYP/6-31G**

A	B	C
0.12416	0.06948	0.06409

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.740	-1.031	0.000
C2	0.000	0.688	0.000
C3	-1.220	1.622	0.000
C4	0.718	-2.131	0.000
H5	0.321	-3.149	0.000
H6	-0.886	2.666	0.000
C7	0.841	0.920	1.263
C8	0.841	0.920	-1.263
H9	1.332	-2.000	0.894
H10	1.332	-2.000	-0.894
H11	0.246	0.762	-2.167
H12	0.246	0.762	2.167
H13	1.220	1.950	1.276
H14	1.220	1.950	-1.276
H15	1.708	0.254	1.304
H16	1.708	0.254	-1.304
H17	-1.842	1.465	-0.887
H18	-1.842	1.465	0.887

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8716	2.6967	1.8264	2.3688	3.7001	2.8110	2.8110	2.4561	2.4561	2.9809	2.9809	3.7885	3.7885	3.0574	3.0574	2.8692	2.8692
C2	1.8716		1.5372	2.9090	3.8503	2.1675	1.5352	1.5352	3.1307	3.1307	2.1824	2.1824	2.1696	2.1696	2.1925	2.1925	2.1869	2.1869
C3	2.6967	1.5372		4.2245	5.0142	1.0959	2.5176	2.5176	4.5211	4.5211	2.7544	2.7544	2.7730	2.7730	3.4858	3.4858	1.0942	1.0942
C4	1.8264	2.9090	4.2245		1.0925	5.0582	3.3045	3.3045	1.0926	1.0926	3.6458	3.6458	4.3047	4.3047	2.8932	2.8932	4.5025	4.5025
H5	2.3688	3.8503	5.0142	1.0925		5.9390	4.2920	4.2920	1.7721	1.7721	4.4722	4.4722	5.3319	5.3319	3.8996	3.8996	5.1725	5.1725
H6	3.7001	2.1675	1.0959	5.0582	5.9390		2.7617	2.7617	5.2437	5.2437	3.0987	3.0987	2.5643	2.5643	3.7747	3.7747	1.7725	1.7725
C7	2.8110	1.5352	2.5176	3.3045	4.2920	2.7617		2.5266	2.9843	3.6641	3.4852	1.0934	1.0972	2.7661	1.0943	2.7905	3.4808	2.7630
C8	2.8110	1.5352	2.5176	3.3045	4.2920	2.7617	2.5266		3.6641	2.9843	1.0934	3.4852	2.7661	1.0972	2.7905	1.0943	2.7630	3.4808
H9	2.4561	3.1307	4.5211	1.0926	1.7721	5.2437	2.9843	3.6641		1.7887	4.2645	3.2300	3.9700	4.5084	2.3224	3.1715	5.0255	4.6992
H10	2.4561	3.1307	4.5211	1.0926	1.7721	5.2437	3.6641	2.9843	1.7887		3.2300	4.2645	4.5084	3.9700	3.1715	2.3224	4.6992	5.0255
H11	2.9809	2.1824	2.7544	3.6458	4.4722	3.0987	3.4852	1.0934	4.2645	3.2300		4.3344	3.7699	1.7754	3.8008	1.7726	2.5477	3.7656
H12	2.9809	2.1824	2.7544	3.6458	4.4722	3.0987	1.0934	3.4852	3.2300	4.2645	4.3344		1.7754	3.7699	1.7726	3.8008	3.7656	2.5477
H13	3.7885	2.1696	2.7730	4.3047	5.3319	2.5643	1.0972	2.7661	3.9700	4.5084	3.7699	1.7754		2.5517	1.7645	3.1255	3.7794	3.1237
H14	3.7885	2.1696	2.7730	4.3047	5.3319	2.5643	2.7661	1.0972	4.5084	3.9700	1.7754	3.7699	2.5517		3.1255	1.7645	3.1237	3.7794
H15	3.0574	2.1925	3.4858	2.8932	3.8996	3.7747	1.0943	2.7905	2.3224	3.1715	3.8008	1.7726	1.7645	3.1255		2.6080	4.3439	3.7740
H16	3.0574	2.1925	3.4858	2.8932	3.8996	3.7747	2.7905	1.0943	3.1715	2.3224	1.7726	3.8008	3.1255	1.7645	2.6080		3.7740	4.3439
H17	2.8692	2.1869	1.0942	4.5025	5.1725	1.7725	3.4808	2.7630	5.0255	4.6992	2.5477	3.7656	3.7794	3.1237	4.3439	3.7740		1.7740
H18	2.8692	2.1869	1.0942	4.5025	5.1725	1.7725	2.7630	3.4808	4.6992	5.0255	3.7656	2.5477	3.1237	3.7794	3.7740	4.3439	1.7740

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	104.151	S1	C2	C7	110.817
S1	C2	C8	110.817	S1	C4	H5	105.725
S1	C4	H9	112.120	S1	C4	H10	112.120
C2	S1	C4	103.738	C2	C3	H6	109.673
C2	C3	H17	111.307	C2	C3	H18	111.307
C2	C7	H12	111.134	C2	C7	H13	109.902
C2	C7	H15	111.894	C2	C8	H11	111.134
C2	C8	H14	109.902	C2	C8	H16	111.894
C3	C2	C7	110.057	C3	C2	C8	110.057
H5	C4	H9	108.388	H5	C4	H10	108.388
H6	C3	H17	108.059	H6	C3	H18	108.059
C7	C2	C8	110.756	H9	C4	H10	109.887
H11	C8	H14	108.277	H11	C8	H16	108.234
H12	C7	H13	108.277	H12	C7	H15	108.234
H13	C7	H15	107.252	H14	C8	H16	107.252
H17	C3	H18	108.321

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.070
2	C	-0.104
3	C	-0.307
4	C	-0.466
5	H	0.142
6	H	0.104
7	C	-0.292
8	C	-0.292
9	H	0.135
10	H	0.135
11	H	0.117
12	H	0.117
13	H	0.101
14	H	0.101
15	H	0.101
16	H	0.101
17	H	0.118
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
	1.560	0.640	0.000	1.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.966	-2.647	0.000
y	-2.647	-44.288	0.000
z	0.000	0.000	-47.976

Traceless
	x	y	z
x	-1.835	-2.647	0.000
y	-2.647	3.683	0.000
z	0.000	0.000	-1.849

Polar
3z²-r²	-3.697
x²-y²	-3.678
xy	-2.647
xz	0.000
yz	0.000

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

	x	y	z
x	10.109	-0.253	0.000
y	-0.253	12.478	0.000
z	0.000	0.000	9.189

<r²> (average value of r²) Å²

<r²>	228.263
(<r²>)^1/2	15.108

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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