CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-595.931347
Energy at 298.15K	-595.944149
Nuclear repulsion energy	325.078226

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3023	6.73
2	A	3160	3007	28.15
3	A	3145	2993	27.06
4	A	3136	2985	40.79
5	A	3075	2927	29.38
6	A	3065	2917	34.29
7	A	3059	2912	30.72
8	A	1527	1453	13.50
9	A	1510	1437	14.15
10	A	1496	1424	2.86
11	A	1488	1416	8.32
12	A	1436	1367	4.70
13	A	1408	1340	12.71
14	A	1374	1308	2.05
15	A	1259	1198	0.54
16	A	1206	1148	44.50
17	A	1056	1005	3.97
18	A	984	936	8.82
19	A	954	908	0.96
20	A	836	796	0.36
21	A	746	710	0.41
22	A	597	568	3.86
23	A	423	403	0.04
24	A	367	349	0.46
25	A	322	307	0.04
26	A	281	268	0.02
27	A	222	211	0.46
28	A	3167	3014	8.10
29	A	3158	3006	25.91
30	A	3155	3003	4.75
31	A	3132	2981	2.09
32	A	3056	2909	25.07
33	A	1513	1440	4.08
34	A	1495	1423	4.60
35	A	1484	1413	3.63
36	A	1473	1402	7.62
37	A	1406	1339	15.42
38	A	1254	1193	2.82
39	A	1046	996	0.12
40	A	985	938	2.70
41	A	969	922	0.00
42	A	945	899	0.15
43	A	403	383	0.39
44	A	307	292	0.67
45	A	280	266	0.07
46	A	236	225	0.05
47	A	176	168	0.99
48	A	54	51	2.06

Unscaled Zero Point Vibrational Energy (zpe) 35498.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 33787.4 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 mPW1PW91/6-31+G**

A	B	C
0.12547	0.07062	0.06514

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.734	-1.020	0.000
C2	0.000	0.678	0.000
C3	-1.214	1.609	0.000
C4	0.710	-2.111	0.000
H5	0.315	-3.128	0.000
H6	-0.879	2.651	0.000
C7	0.837	0.911	1.257
C8	0.837	0.911	-1.257
H9	1.324	-1.984	0.894
H10	1.324	-1.984	-0.894
H11	0.244	0.745	-2.160
H12	0.244	0.745	2.160
H13	1.206	1.943	1.272
H14	1.206	1.943	-1.272
H15	1.710	0.253	1.293
H16	1.710	0.253	-1.293
H17	-1.835	1.450	-0.886
H18	-1.835	1.450	0.886

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8500	2.6722	1.8100	2.3549	3.6737	2.7892	2.7892	2.4422	2.4422	2.9560	2.9560	3.7634	3.7634	3.0443	3.0443	2.8461	2.8461
C2	1.8500		1.5301	2.8777	3.8192	2.1600	1.5281	1.5281	3.1046	3.1046	2.1745	2.1745	2.1617	2.1617	2.1853	2.1853	2.1791	2.1791
C3	2.6722	1.5301		4.1878	4.9777	1.0947	2.5050	2.5050	4.4889	4.4889	2.7455	2.7455	2.7548	2.7548	3.4726	3.4726	1.0933	1.0933
C4	1.8100	2.8777	4.1878		1.0916	5.0198	3.2756	3.2756	1.0918	1.0918	3.6108	3.6108	4.2775	4.2775	2.8744	2.8744	4.4659	4.4659
H5	2.3549	3.8192	4.9777	1.0916		5.9012	4.2628	4.2628	1.7680	1.7680	4.4355	4.4355	5.3038	5.3038	3.8801	3.8801	5.1354	5.1354
H6	3.6737	2.1600	1.0947	5.0198	5.9012		2.7481	2.7481	5.2093	5.2093	3.0916	3.0916	2.5433	2.5433	3.7579	3.7579	1.7717	1.7717
C7	2.7892	1.5281	2.5050	3.2756	4.2628	2.7481		2.5141	2.9586	3.6399	3.4718	1.0926	1.0959	2.7560	1.0934	2.7746	3.4674	2.7505
C8	2.7892	1.5281	2.5050	3.2756	4.2628	2.7481	2.5141		3.6399	2.9586	1.0926	3.4718	2.7560	1.0959	2.7746	1.0934	2.7505	3.4674
H9	2.4422	3.1046	4.4889	1.0918	1.7680	5.2093	2.9586	3.6399		1.7883	4.2357	3.1964	3.9472	4.4865	2.3058	3.1531	4.9943	4.6661
H10	2.4422	3.1046	4.4889	1.0918	1.7680	5.2093	3.6399	2.9586	1.7883		3.1964	4.2357	4.4865	3.9472	3.1531	2.3058	4.6661	4.9943
H11	2.9560	2.1745	2.7455	3.6108	4.4355	3.0916	3.4718	1.0926	4.2357	3.1964		4.3195	3.7597	1.7746	3.7832	1.7720	2.5378	3.7548
H12	2.9560	2.1745	2.7455	3.6108	4.4355	3.0916	1.0926	3.4718	3.1964	4.2357	4.3195		1.7746	3.7597	1.7720	3.7832	3.7548	2.5378
H13	3.7634	2.1617	2.7548	4.2775	5.3038	2.5433	1.0959	2.7560	3.9472	4.4865	3.7597	1.7746		2.5434	1.7630	3.1123	3.7613	3.1045
H14	3.7634	2.1617	2.7548	4.2775	5.3038	2.5433	2.7560	1.0959	4.4865	3.9472	1.7746	3.7597	2.5434		3.1123	1.7630	3.1045	3.7613
H15	3.0443	2.1853	3.4726	2.8744	3.8801	3.7579	1.0934	2.7746	2.3058	3.1531	3.7832	1.7720	1.7630	3.1123		2.5865	4.3296	3.7630
H16	3.0443	2.1853	3.4726	2.8744	3.8801	3.7579	2.7746	1.0934	3.1531	2.3058	1.7720	3.7832	3.1123	1.7630	2.5865		3.7630	4.3296
H17	2.8461	2.1791	1.0933	4.4659	5.1354	1.7717	3.4674	2.7505	4.9943	4.6661	2.5378	3.7548	3.7613	3.1045	4.3296	3.7630		1.7729
H18	2.8461	2.1791	1.0933	4.4659	5.1354	1.7717	2.7505	3.4674	4.6661	4.9943	3.7548	2.5378	3.1045	3.7613	3.7630	4.3296	1.7729

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	104.077	S1	C2	C7	110.954
S1	C2	C8	110.954	S1	C4	H5	105.832
S1	C4	H9	112.250	S1	C4	H10	112.250
C2	S1	C4	103.669	C2	C3	H6	109.641
C2	C3	H17	111.238	C2	C3	H18	111.238
C2	C7	H12	111.053	C2	C7	H13	109.838
C2	C7	H15	111.870	C2	C8	H11	111.053
C2	C8	H14	109.838	C2	C8	H16	111.870
C3	C2	C7	109.987	C3	C2	C8	109.987
H5	C4	H9	108.146	H5	C4	H10	108.146
H6	C3	H17	108.136	H6	C3	H18	108.136
C7	C2	C8	110.694	H9	C4	H10	109.973
H11	C8	H14	108.357	H11	C8	H16	108.312
H12	C7	H13	108.357	H12	C7	H15	108.312
H13	C7	H15	107.272	H14	C8	H16	107.272
H17	C3	H18	108.345

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	0.063
2	C	0.237
3	C	-0.596
4	C	-0.627
5	H	0.201
6	H	0.173
7	C	-0.613
8	C	-0.613
9	H	0.190
10	H	0.190
11	H	0.183
12	H	0.183
13	H	0.167
14	H	0.167
15	H	0.163
16	H	0.163
17	H	0.184
18	H	0.184

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

	x	y	z	Total
	1.615	0.636	0.000	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.680	-2.667	0.000
y	-2.667	-44.694	0.000
z	0.000	0.000	-48.616

Traceless
	x	y	z
x	-2.025	-2.667	0.000
y	-2.667	3.954	0.000
z	0.000	0.000	-1.929

Polar
3z²-r²	-3.858
x²-y²	-3.986
xy	-2.667
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>	225.813
(<r²>)^1/2	15.027

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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