CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-595.579204
Energy at 298.15K	-595.591696
Nuclear repulsion energy	323.738235

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3041	7.33
2	A	3049	3028	26.93
3	A	3033	3012	25.01
4	A	3024	3003	36.08
5	A	2969	2949	28.31
6	A	2965	2944	33.53
7	A	2958	2938	29.64
8	A	1465	1454	8.85
9	A	1449	1439	10.08
10	A	1434	1424	2.24
11	A	1427	1417	8.14
12	A	1375	1365	3.77
13	A	1346	1336	10.59
14	A	1295	1286	1.20
15	A	1202	1194	1.18
16	A	1149	1141	41.85
17	A	1012	1005	2.57
18	A	933	926	6.72
19	A	915	909	0.82
20	A	794	789	0.23
21	A	706	701	0.44
22	A	562	558	2.89
23	A	408	406	0.03
24	A	347	345	0.63
25	A	306	304	0.00
26	A	261	260	0.03
27	A	211	210	0.41
28	A	3048	3027	7.96
29	A	3045	3024	32.53
30	A	3043	3022	0.14
31	A	3020	2999	3.42
32	A	2954	2934	19.93
33	A	1451	1441	3.27
34	A	1432	1423	2.80
35	A	1424	1414	2.58
36	A	1411	1401	5.18
37	A	1346	1337	12.49
38	A	1198	1190	3.91
39	A	1006	999	0.11
40	A	936	930	2.11
41	A	932	926	0.60
42	A	905	899	0.06
43	A	387	384	0.34
44	A	292	290	0.63
45	A	261	259	0.15
46	A	222	221	0.04
47	A	166	165	0.91
48	A	49	49	1.60

Unscaled Zero Point Vibrational Energy (zpe) 34092.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33857.3 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 PBEPBE/cc-pVTZ

A	B	C
0.12436	0.07010	0.06464

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.695	-1.054	0.000
C2	-0.025	0.686	0.000
C3	-1.286	1.559	0.000
C4	0.802	-2.088	0.000
H5	0.443	-3.124	0.000
H6	-1.002	2.622	0.000
C7	0.802	0.949	1.262
C8	0.802	0.949	-1.262
H9	1.411	-1.932	0.900
H10	1.411	-1.932	-0.900
H11	0.209	0.762	-2.167
H12	0.209	0.762	2.167
H13	1.138	1.999	1.279
H14	1.138	1.999	-1.279
H15	1.700	0.318	1.301
H16	1.700	0.318	-1.301
H17	-1.901	1.368	-0.891
H18	-1.901	1.368	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		1.8647	2.6788	1.8184	2.3623	3.6885	2.8007	2.8007	2.4520	2.4520	2.9679	2.9679	3.7830	3.7830	3.0508	3.0508	2.8483	2.8483
C2	1.8647		1.5336	2.8945	3.8394	2.1681	1.5313	1.5313	3.1187	3.1187	2.1809	2.1809	2.1701	2.1701	2.1917	2.1917	2.1854	2.1854
C3	2.6788	1.5336		4.2017	4.9921	1.1004	2.5146	2.5146	4.5020	4.5020	2.7509	2.7509	2.7761	2.7761	3.4857	3.4857	1.0988	1.0988
C4	1.8184	2.8945	4.2017		1.0971	5.0429	3.2887	3.2887	1.0976	1.0976	3.6284	3.6284	4.2947	4.2947	2.8784	2.8784	4.4760	4.4760
H5	2.3623	3.8394	4.9921	1.0971		5.9250	4.2798	4.2798	1.7799	1.7799	4.4556	4.4556	5.3257	5.3257	3.8885	3.8885	5.1444	5.1444
H6	3.6885	2.1681	1.1004	5.0429	5.9250		2.7645	2.7645	5.2314	5.2314	3.1020	3.1020	2.5699	2.5699	3.7818	3.7818	1.7813	1.7813
C7	2.8007	1.5313	2.5146	3.2887	4.2798	2.7645		2.5238	2.9672	3.6532	3.4848	1.0980	1.1020	2.7691	1.0989	2.7882	3.4801	2.7595
C8	2.8007	1.5313	2.5146	3.2887	4.2798	2.7645	2.5238		3.6532	2.9672	1.0980	3.4848	2.7691	1.1020	2.7882	1.0989	2.7595	3.4801
H9	2.4520	3.1187	4.5020	1.0976	1.7799	5.2314	2.9672	3.6532		1.7993	4.2549	3.2103	3.9581	4.5020	2.3034	3.1603	5.0059	4.6747
H10	2.4520	3.1187	4.5020	1.0976	1.7799	5.2314	3.6532	2.9672	1.7993		3.2103	4.2549	4.5020	3.9581	3.1603	2.3034	4.6747	5.0059
H11	2.9679	2.1809	2.7509	3.6284	4.4556	3.1020	3.4848	1.0980	4.2549	3.2103		4.3339	3.7768	1.7840	3.8008	1.7804	2.5390	3.7641
H12	2.9679	2.1809	2.7509	3.6284	4.4556	3.1020	1.0980	3.4848	3.2103	4.2549	4.3339		1.7840	3.7768	1.7804	3.8008	3.7641	2.5390
H13	3.7830	2.1701	2.7761	4.2947	5.3257	2.5699	1.1020	2.7691	3.9581	4.5020	3.7768	1.7840		2.5570	1.7723	3.1296	3.7866	3.1277
H14	3.7830	2.1701	2.7761	4.2947	5.3257	2.5699	2.7691	1.1020	4.5020	3.9581	1.7840	3.7768	2.5570		3.1296	1.7723	3.1277	3.7866
H15	3.0508	2.1917	3.4857	2.8784	3.8885	3.7818	1.0989	2.7882	2.3034	3.1603	3.8008	1.7804	1.7723	3.1296		2.6018	4.3440	3.7729
H16	3.0508	2.1917	3.4857	2.8784	3.8885	3.7818	2.7882	1.0989	3.1603	2.3034	1.7804	3.8008	3.1296	1.7723	2.6018		3.7729	4.3440
H17	2.8483	2.1854	1.0988	4.4760	5.1444	1.7813	3.4801	2.7595	5.0059	4.6747	2.5390	3.7641	3.7866	3.1277	4.3440	3.7729		1.7817
H18	2.8483	2.1854	1.0988	4.4760	5.1444	1.7813	2.7595	3.4801	4.6747	5.0059	3.7641	2.5390	3.1277	3.7866	3.7729	4.3440	1.7817

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	103.620	S1	C2	C7	110.740
S1	C2	C8	110.740	S1	C4	H5	105.558
S1	C4	H9	112.088	S1	C4	H10	112.088
C2	S1	C4	103.597	C2	C3	H6	109.697
C2	C3	H17	111.160	C2	C3	H18	111.160
C2	C7	H12	111.017	C2	C7	H13	109.928
C2	C7	H15	111.827	C2	C8	H11	111.017
C2	C8	H14	109.928	C2	C8	H16	111.827
C3	C2	C7	110.260	C3	C2	C8	110.260
H5	C4	H9	108.386	H5	C4	H10	108.386
H6	C3	H17	108.193	H6	C3	H18	108.193
C7	C2	C8	110.993	H9	C4	H10	110.106
H11	C8	H14	108.373	H11	C8	H16	108.279
H12	C7	H13	108.373	H12	C7	H15	108.279
H13	C7	H15	107.280	H14	C8	H16	107.280
H17	C3	H18	108.340

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.098
2	C	0.040
3	C	-0.276
4	C	-0.289
5	H	0.113
6	H	0.085
7	C	-0.264
8	C	-0.264
9	H	0.105
10	H	0.105
11	H	0.099
12	H	0.099
13	H	0.085
14	H	0.085
15	H	0.090
16	H	0.090
17	H	0.097
18	H	0.097

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

	x	y	z	Total
	1.387	0.626	0.000	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.522	-2.484	0.000
y	-2.484	-45.315	0.000
z	0.000	0.000	-48.752

Traceless
	x	y	z
x	-1.489	-2.484	0.000
y	-2.484	3.322	0.000
z	0.000	0.000	-1.834

Polar
3z²-r²	-3.667
x²-y²	-3.207
xy	-2.484
xz	0.000
yz	0.000

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

	x	y	z
x	12.103	-0.557	0.000
y	-0.557	14.405	0.000
z	0.000	0.000	11.008

<r²> (average value of r²) Å²

<r²>	227.458
(<r²>)^1/2	15.082

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

using model chemistry: PBEPBE/cc-pVTZ

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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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: PBEPBE/cc-pVTZ

States and conformations

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