CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-595.766562
Energy at 298.15K	-595.779218
Nuclear repulsion energy	320.107807

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3059	6.25
2	A	3156	3023	28.73
3	A	3136	3003	31.94
4	A	3126	2994	38.68
5	A	3082	2952	25.40
6	A	3052	2923	35.23
7	A	3046	2917	31.71
8	A	1557	1491	14.50
9	A	1542	1477	14.59
10	A	1530	1465	3.15
11	A	1519	1455	10.93
12	A	1469	1407	5.11
13	A	1444	1383	17.93
14	A	1394	1335	1.43
15	A	1282	1228	2.78
16	A	1222	1171	63.40
17	A	1075	1029	3.73
18	A	1003	960	13.41
19	A	967	927	1.29
20	A	826	791	0.91
21	A	694	664	1.00
22	A	559	535	7.49
23	A	421	403	0.01
24	A	364	348	1.59
25	A	313	300	0.13
26	A	275	263	0.00
27	A	208	199	0.50
28	A	3188	3053	14.91
29	A	3156	3022	30.96
30	A	3152	3018	0.01
31	A	3121	2989	2.98
32	A	3042	2913	20.32
33	A	1544	1479	3.61
34	A	1529	1465	3.62
35	A	1520	1456	6.79
36	A	1510	1446	9.00
37	A	1442	1381	16.86
38	A	1280	1226	7.70
39	A	1067	1022	0.01
40	A	999	957	1.22
41	A	992	950	4.86
42	A	962	921	0.56
43	A	405	388	0.33
44	A	300	288	1.06
45	A	274	262	0.08
46	A	234	224	0.01
47	A	150	144	1.31
48	A	38	36	2.16

Unscaled Zero Point Vibrational Energy (zpe) 35679.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34170.6 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 B3PW91/6-31G

A	B	C
0.12266	0.06804	0.06252

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.751	-1.054	0.000
C2	0.000	0.721	0.000
C3	-1.232	1.634	0.000
C4	0.764	-2.155	0.000
H5	0.382	-3.178	0.000
H6	-0.911	2.683	0.000
C7	0.835	0.935	1.265
C8	0.835	0.935	-1.265
H9	1.367	-2.000	0.897
H10	1.367	-2.000	-0.897
H11	0.236	0.761	-2.164
H12	0.236	0.761	2.164
H13	1.207	1.969	1.292
H14	1.207	1.969	-1.292
H15	1.706	0.272	1.295
H16	1.706	0.272	-1.295
H17	-1.850	1.464	-0.888
H18	-1.850	1.464	0.888

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9276	2.7305	1.8731	2.4072	3.7406	2.8412	2.8412	2.4866	2.4866	2.9917	2.9917	3.8261	3.8261	3.0780	3.0780	2.8874	2.8874
C2	1.9276		1.5334	2.9764	3.9181	2.1631	1.5305	1.5305	3.1745	3.1745	2.1772	2.1772	2.1636	2.1636	2.1886	2.1886	2.1821	2.1821
C3	2.7305	1.5334		4.2829	5.0754	1.0975	2.5221	2.5221	4.5566	4.5566	2.7572	2.7572	2.7802	2.7802	3.4880	3.4880	1.0950	1.0950
C4	1.8731	2.9764	4.2829		1.0919	5.1204	3.3403	3.3403	1.0917	1.0917	3.6694	3.6694	4.3445	4.3445	2.9083	2.9083	4.5520	4.5520
H5	2.4072	3.9181	5.0754	1.0919		6.0022	4.3274	4.3274	1.7785	1.7785	4.4965	4.4965	5.3705	5.3705	3.9163	3.9163	5.2267	5.2267
H6	3.7406	2.1631	1.0975	5.1204	6.0022		2.7754	2.7754	5.2843	5.2843	3.1138	3.1138	2.5813	2.5813	3.7868	3.7868	1.7765	1.7765
C7	2.8412	1.5305	2.5221	3.3403	4.3274	2.7754		2.5295	3.0057	3.6841	3.4850	1.0943	1.0988	2.7824	1.0955	2.7839	3.4816	2.7618
C8	2.8412	1.5305	2.5221	3.3403	4.3274	2.7754	2.5295		3.6841	3.0057	1.0943	3.4850	2.7824	1.0988	2.7839	1.0955	2.7618	3.4816
H9	2.4866	3.1745	4.5566	1.0917	1.7785	5.2843	3.0057	3.6841		1.7942	4.2742	3.2409	3.9917	4.5353	2.3317	3.1754	5.0528	4.7268
H10	2.4866	3.1745	4.5566	1.0917	1.7785	5.2843	3.6841	3.0057	1.7942		3.2409	4.2742	4.5353	3.9917	3.1754	2.3317	4.7268	5.0528
H11	2.9917	2.1772	2.7572	3.6694	4.4965	3.1138	3.4850	1.0943	4.2742	3.2409		4.3280	3.7872	1.7784	3.7898	1.7764	2.5441	3.7633
H12	2.9917	2.1772	2.7572	3.6694	4.4965	3.1138	1.0943	3.4850	3.2409	4.2742	4.3280		1.7784	3.7872	1.7764	3.7898	3.7633	2.5441
H13	3.8261	2.1636	2.7802	4.3445	5.3705	2.5813	1.0988	2.7824	3.9917	4.5353	3.7872	1.7784		2.5833	1.7688	3.1334	3.7878	3.1237
H14	3.8261	2.1636	2.7802	4.3445	5.3705	2.5813	2.7824	1.0988	4.5353	3.9917	1.7784	3.7872	2.5833		3.1334	1.7688	3.1237	3.7878
H15	3.0780	2.1886	3.4880	2.9083	3.9163	3.7868	1.0955	2.7839	2.3317	3.1754	3.7898	1.7764	1.7688	3.1334		2.5895	4.3395	3.7723
H16	3.0780	2.1886	3.4880	2.9083	3.9163	3.7868	2.7839	1.0955	3.1754	2.3317	1.7764	3.7898	3.1334	1.7688	2.5895		3.7723	4.3395
H17	2.8874	2.1821	1.0950	4.5520	5.2267	1.7765	3.4816	2.7618	5.0528	4.7268	2.5441	3.7633	3.7878	3.1237	4.3395	3.7723		1.7768
H18	2.8874	2.1821	1.0950	4.5520	5.2267	1.7765	2.7618	3.4816	4.7268	5.0528	3.7633	2.5441	3.1237	3.7878	3.7723	4.3395	1.7768

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	103.591	S1	C2	C7	109.959
S1	C2	C8	109.959	S1	C4	H5	105.513
S1	C4	H9	111.261	S1	C4	H10	111.261
C2	S1	C4	103.088	C2	C3	H6	109.498
C2	C3	H17	111.148	C2	C3	H18	111.148
C2	C7	H12	110.993	C2	C7	H13	109.655
C2	C7	H15	111.835	C2	C8	H11	110.993
C2	C8	H14	109.655	C2	C8	H16	111.835
C3	C2	C7	110.804	C3	C2	C8	110.804
H5	C4	H9	109.063	H5	C4	H10	109.063
H6	C3	H17	108.249	H6	C3	H18	108.249
C7	C2	C8	111.451	H9	C4	H10	110.519
H11	C8	H14	108.372	H11	C8	H16	108.425
H12	C7	H13	108.372	H12	C7	H15	108.425
H13	C7	H15	107.433	H14	C8	H16	107.433
H17	C3	H18	108.455

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	S	0.193
2	C	-0.246
3	C	-0.454
4	C	-0.713
5	H	0.205
6	H	0.161
7	C	-0.443
8	C	-0.443
9	H	0.194
10	H	0.194
11	H	0.177
12	H	0.177
13	H	0.160
14	H	0.160
15	H	0.160
16	H	0.160
17	H	0.177
18	H	0.177

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

	x	y	z	Total
	1.844	0.873	0.000	2.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.097	-3.080	0.000
y	-3.080	-44.143	0.000
z	0.000	0.000	-47.801

Traceless
	x	y	z
x	-2.125	-3.080	0.000
y	-3.080	3.806	0.000
z	0.000	0.000	-1.681

Polar
3z²-r²	-3.362
x²-y²	-3.954
xy	-3.080
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	231.927
(<r²>)^1/2	15.229

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

using model chemistry: B3PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: B3PW91/6-31G

States and conformations

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