CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-595.582232
Energy at 298.15K	-595.595011
Nuclear repulsion energy	325.247827

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3021	7.18
2	A	3161	3007	26.63
3	A	3145	2991	27.38
4	A	3136	2983	39.42
5	A	3079	2928	25.39
6	A	3068	2918	28.02
7	A	3062	2912	24.66
8	A	1544	1468	10.40
9	A	1530	1455	11.69
10	A	1514	1440	4.30
11	A	1507	1434	7.40
12	A	1454	1383	3.86
13	A	1426	1356	10.24
14	A	1389	1321	2.13
15	A	1269	1207	0.52
16	A	1217	1157	45.67
17	A	1065	1013	4.28
18	A	991	943	10.07
19	A	961	914	1.30
20	A	843	801	0.26
21	A	750	713	0.50
22	A	598	569	3.79
23	A	425	404	0.00
24	A	366	348	0.64
25	A	323	308	0.02
26	A	281	267	0.02
27	A	223	212	0.47
28	A	3166	3011	8.10
29	A	3160	3005	29.60
30	A	3157	3002	3.45
31	A	3132	2979	1.89
32	A	3059	2909	18.16
33	A	1532	1457	2.22
34	A	1513	1439	4.33
35	A	1504	1431	3.35
36	A	1493	1420	6.03
37	A	1425	1356	11.39
38	A	1265	1203	3.51
39	A	1057	1006	0.09
40	A	993	944	4.50
41	A	978	930	0.00
42	A	952	906	0.46
43	A	403	384	0.36
44	A	310	295	0.74
45	A	283	269	0.13
46	A	240	229	0.04
47	A	175	167	1.04
48	A	42	40	2.04

Unscaled Zero Point Vibrational Energy (zpe) 35672.1 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 33924.2 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 HSEh1PBE/6-31G*

A	B	C
0.12550	0.07082	0.06530

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.480	-0.938	0.000
C2	-0.098	0.523	0.000
C3	-1.385	1.357	0.000
C4	0.725	-1.840	0.000
H5	0.395	-2.879	0.000
H6	-1.139	2.418	0.000
C7	0.725	0.880	1.253
C8	0.725	0.880	-1.253
H9	1.343	-1.679	0.888
H10	1.343	-1.679	-0.888
H11	0.143	0.645	-2.147
H12	0.143	0.645	2.147
H13	0.974	1.943	1.244
H14	0.974	1.943	-1.244
H15	1.650	0.305	1.276
H16	1.650	0.305	-1.276
H17	-1.971	1.119	-0.891
H18	-1.971	1.119	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		1.5096	2.4667	1.5063	2.1301	3.4199	2.5154	2.5154	2.1593	2.1593	2.7395	2.7395	3.4585	3.4585	2.7771	2.7771	2.6920	2.6920
C2	1.5096		1.5339	2.5026	3.4379	2.1624	1.5416	1.5416	2.7770	2.7770	2.1642	2.1642	2.1713	2.1713	2.1754	2.1754	2.1581	2.1581
C3	2.4667	1.5339		3.8314	4.5955	1.0894	2.5006	2.5006	4.1771	4.1771	2.7303	2.7303	2.7307	2.7307	3.4569	3.4569	1.0923	1.0923
C4	1.5063	2.5026	3.8314		1.0902	4.6489	2.9952	2.9952	1.0939	1.0939	3.3358	3.3358	3.9907	3.9907	2.6620	2.6620	4.1018	4.1018
H5	2.1301	3.4379	4.5955	1.0902		5.5154	3.9765	3.9765	1.7690	1.7690	4.1348	4.1348	5.0140	5.0140	3.6530	3.6530	4.7311	4.7311
H6	3.4199	2.1624	1.0894	4.6489	5.5154		2.7226	2.7226	4.8716	4.8716	3.0657	3.0657	2.4974	2.4974	3.7247	3.7247	1.7814	1.7814
C7	2.5154	1.5416	2.5006	2.9952	3.9765	2.7226		2.5067	2.6571	3.3931	3.4579	1.0919	1.0920	2.7259	1.0895	2.7536	3.4533	2.7313
C8	2.5154	1.5416	2.5006	2.9952	3.9765	2.7226	2.5067		3.3931	2.6571	1.0919	3.4579	2.7259	1.0920	2.7536	1.0895	2.7313	3.4533
H9	2.1593	2.7770	4.1771	1.0939	1.7690	4.8716	2.6571	3.3931		1.7764	4.0065	2.9023	3.6579	4.2191	2.0443	2.9515	4.6879	4.3373
H10	2.1593	2.7770	4.1771	1.0939	1.7690	4.8716	3.3931	2.6571	1.7764		2.9023	4.0065	4.2191	3.6579	2.9515	2.0443	4.3373	4.6879
H11	2.7395	2.1642	2.7303	3.3358	4.1348	3.0657	3.4579	1.0919	4.0065	2.9023		4.2943	3.7250	1.7858	3.7553	1.7738	2.5052	3.7317
H12	2.7395	2.1642	2.7303	3.3358	4.1348	3.0657	1.0919	3.4579	2.9023	4.0065	4.2943		1.7858	3.7250	1.7738	3.7553	3.7317	2.5052
H13	3.4585	2.1713	2.7307	3.9907	5.0140	2.4974	1.0920	2.7259	3.6579	4.2191	3.7250	1.7858		2.4886	1.7727	3.0808	3.7295	3.0784
H14	3.4585	2.1713	2.7307	3.9907	5.0140	2.4974	2.7259	1.0920	4.2191	3.6579	1.7858	3.7250	2.4886		3.0808	1.7727	3.0784	3.7295
H15	2.7771	2.1754	3.4569	2.6620	3.6530	3.7247	1.0895	2.7536	2.0443	2.9515	3.7553	1.7738	1.7727	3.0808		2.5512	4.2980	3.7321
H16	2.7771	2.1754	3.4569	2.6620	3.6530	3.7247	2.7536	1.0895	2.9515	2.0443	1.7738	3.7553	3.0808	1.7727	2.5512		3.7321	4.2980
H17	2.6920	2.1581	1.0923	4.1018	4.7311	1.7814	3.4533	2.7313	4.6879	4.3373	2.5052	3.7317	3.7295	3.0784	4.2980	3.7321		1.7813
H18	2.6920	2.1581	1.0923	4.1018	4.7311	1.7814	2.7313	3.4533	4.3373	4.6879	3.7317	2.5052	3.0784	3.7295	3.7321	4.2980	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	108.285	S1	C2	C7	111.056
S1	C2	C8	111.056	S1	C4	H5	109.199
S1	C4	H9	111.301	S1	C4	H10	111.301
C2	S1	C4	112.161	C2	C3	H6	109.877
C2	C3	H17	109.373	C2	C3	H18	109.373
C2	C7	H12	109.341	C2	C7	H13	109.894
C2	C7	H15	110.368	C2	C8	H11	109.341
C2	C8	H14	109.894	C2	C8	H16	110.368
C3	C2	C7	108.799	C3	C2	C8	108.799
H5	C4	H9	108.183	H5	C4	H10	108.183
H6	C3	H17	109.476	H6	C3	H18	109.476
C7	C2	C8	108.791	H9	C4	H10	108.573
H11	C8	H14	109.710	H11	C8	H16	108.806
H12	C7	H13	109.710	H12	C7	H15	108.806
H13	C7	H15	108.702	H14	C8	H16	108.702
H17	C3	H18	109.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.105
2	C	-0.125
3	C	-0.513
4	C	-0.677
5	H	0.210
6	H	0.172
7	C	-0.496
8	C	-0.496
9	H	0.200
10	H	0.200
11	H	0.185
12	H	0.185
13	H	0.169
14	H	0.169
15	H	0.170
16	H	0.170
17	H	0.186
18	H	0.186

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

	x	y	z	Total
	1.563	0.699	0.000	1.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.621	-2.799	0.000
y	-2.799	-44.223	0.000
z	0.000	0.000	-47.837

Traceless
	x	y	z
x	-1.591	-2.799	0.000
y	-2.799	3.506	0.000
z	0.000	0.000	-1.915

Polar
3z²-r²	-3.830
x²-y²	-3.398
xy	-2.799
xz	0.000
yz	0.000

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

	x	y	z
x	9.963	-0.319	0.000
y	-0.319	12.152	0.000
z	0.000	0.000	9.054

<r²> (average value of r²) Å²

<r²>	224.954
(<r²>)^1/2	14.998

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

using model chemistry: HSEh1PBE/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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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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