CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-595.957441
Energy at 298.15K
HF Energy	-595.957441
Nuclear repulsion energy	325.089512

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3019	8.65
2	A'	3136	2999	29.45
3	A'	3119	2983	35.51
4	A'	3111	2975	40.24
5	A'	3064	2930	27.52
6	A'	3045	2913	33.73
7	A'	3040	2908	25.93
8	A'	1521	1454	11.04
9	A'	1505	1439	13.65
10	A'	1487	1422	0.81
11	A'	1479	1415	9.30
12	A'	1434	1371	4.32
13	A'	1405	1344	12.17
14	A'	1362	1303	2.02
15	A'	1256	1202	0.51
16	A'	1207	1154	46.15
17	A'	1053	1007	3.94
18	A'	977	935	8.90
19	A'	952	911	1.09
20	A'	833	797	0.40
21	A'	740	708	0.63
22	A'	596	570	4.28
23	A'	431	413	0.03
24	A'	371	355	0.50
25	A'	327	313	0.04
26	A'	268	256	0.01
27	A'	234	224	0.51
28	A"	3153	3016	12.27
29	A"	3135	2998	35.09
30	A"	3131	2995	0.00
31	A"	3107	2971	1.96
32	A"	3037	2905	20.24
33	A"	1506	1441	2.69
34	A"	1490	1425	2.92
35	A"	1481	1417	6.20
36	A"	1467	1403	6.09
37	A"	1406	1345	12.07
38	A"	1251	1196	3.18
39	A"	1045	999	0.07
40	A"	977	934	4.89
41	A"	970	927	0.46
42	A"	942	901	0.40
43	A"	410	392	0.16
44	A"	315	301	0.38
45	A"	261	250	0.06
46	A"	210	201	0.22
47	A"	150	143	1.18
48	A"	43i	41i	1.77

Unscaled Zero Point Vibrational Energy (zpe) 35251.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 33718.3 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 wB97X-D/6-311G**

A	B	C
0.12532	0.07075	0.06518

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.689	-1.056	0.000
C2	-0.029	0.676	0.000
C3	-1.281	1.560	0.000
C4	0.797	-2.092	0.000
H5	0.446	-3.124	0.000
H6	-0.988	2.615	0.000
C7	0.797	0.954	1.258
C8	0.797	0.954	-1.258
H9	1.402	-1.936	0.894
H10	1.402	-1.936	-0.894
H11	0.218	0.753	-2.161
H12	0.218	0.753	2.161
H13	1.107	2.005	1.273
H14	1.107	2.005	-1.273
H15	1.706	0.348	1.290
H16	1.706	0.348	-1.290
H17	-1.893	1.377	-0.887
H18	-1.893	1.377	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		1.8541	2.6827	1.8115	2.3592	3.6833	2.7989	2.7989	2.4385	2.4385	2.9614	2.9614	3.7707	3.7707	3.0614	3.0614	2.8566	2.8566
C2	1.8541		1.5324	2.8886	3.8302	2.1626	1.5303	1.5303	3.1099	3.1099	2.1768	2.1768	2.1626	2.1626	2.1866	2.1866	2.1801	2.1801
C3	2.6827	1.5324		4.2018	4.9928	1.0945	2.5037	2.5037	4.4968	4.4968	2.7512	2.7512	2.7427	2.7427	3.4718	3.4718	1.0929	1.0929
C4	1.8115	2.8886	4.2018		1.0907	5.0336	3.2952	3.2952	1.0906	1.0906	3.6196	3.6196	4.3007	4.3007	2.9053	2.9053	4.4789	4.4789
H5	2.3592	3.8302	4.9928	1.0907		5.9155	4.2824	4.2824	1.7678	1.7678	4.4453	4.4453	5.3257	5.3257	3.9124	3.9124	5.1504	5.1504
H6	3.6833	2.1626	1.0945	5.0336	5.9155		2.7434	2.7434	5.2172	5.2172	3.0967	3.0967	2.5264	2.5264	3.7493	3.7493	1.7710	1.7710
C7	2.7989	1.5303	2.5037	3.2952	4.2824	2.7434		2.5151	2.9750	3.6535	3.4734	1.0921	1.0954	2.7572	1.0926	2.7713	3.4665	2.7489
C8	2.7989	1.5303	2.5037	3.2952	4.2824	2.7434	2.5151		3.6535	2.9750	1.0921	3.4734	2.7572	1.0954	2.7713	1.0926	2.7489	3.4665
H9	2.4385	3.1099	4.4968	1.0906	1.7678	5.2172	2.9750	3.6535		1.7883	4.2392	3.2001	3.9697	4.5067	2.3378	3.1745	5.0010	4.6731
H10	2.4385	3.1099	4.4968	1.0906	1.7678	5.2172	3.6535	2.9750	1.7883		3.2001	4.2392	4.5067	3.9697	3.1745	2.3378	4.6731	5.0010
H11	2.9614	2.1768	2.7512	3.6196	4.4453	3.0967	3.4734	1.0921	4.2392	3.2001		4.3226	3.7616	1.7738	3.7797	1.7715	2.5439	3.7600
H12	2.9614	2.1768	2.7512	3.6196	4.4453	3.0967	1.0921	3.4734	3.2001	4.2392	4.3226		1.7738	3.7616	1.7715	3.7797	3.7600	2.5439
H13	3.7707	2.1626	2.7427	4.3007	5.3257	2.5264	1.0954	2.7572	3.9697	4.5067	3.7616	1.7738		2.5454	1.7615	3.1093	3.7498	3.0898
H14	3.7707	2.1626	2.7427	4.3007	5.3257	2.5264	2.7572	1.0954	4.5067	3.9697	1.7738	3.7616	2.5454		3.1093	1.7615	3.0898	3.7498
H15	3.0614	2.1866	3.4718	2.9053	3.9124	3.7493	1.0926	2.7713	2.3378	3.1745	3.7797	1.7715	1.7615	3.1093		2.5790	4.3301	3.7651
H16	3.0614	2.1866	3.4718	2.9053	3.9124	3.7493	2.7713	1.0926	3.1745	2.3378	1.7715	3.7797	3.1093	1.7615	2.5790		3.7651	4.3301
H17	2.8566	2.1801	1.0929	4.4789	5.1504	1.7710	3.4665	2.7489	5.0010	4.6731	2.5439	3.7600	3.7498	3.0898	4.3301	3.7651		1.7734
H18	2.8566	2.1801	1.0929	4.4789	5.1504	1.7710	2.7489	3.4665	4.6731	5.0010	3.7600	2.5439	3.0898	3.7498	3.7651	4.3301	1.7734

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	104.375	S1	C2	C7	111.222
S1	C2	C8	111.222	S1	C4	H5	106.080
S1	C4	H9	111.926	S1	C4	H10	111.926
C2	S1	C4	104.001	C2	C3	H6	109.696
C2	C3	H17	111.178	C2	C3	H18	111.178
C2	C7	H12	111.105	C2	C7	H13	109.781
C2	C7	H15	111.864	C2	C8	H11	111.105
C2	C8	H14	109.781	C2	C8	H16	111.864
C3	C2	C7	109.661	C3	C2	C8	109.661
H5	C4	H9	108.276	H5	C4	H10	108.276
H6	C3	H17	108.120	H6	C3	H18	108.120
C7	C2	C8	110.522	H9	C4	H10	110.146
H11	C8	H14	108.360	H11	C8	H16	108.360
H12	C7	H13	108.360	H12	C7	H15	108.360
H13	C7	H15	107.228	H14	C8	H16	107.228
H17	C3	H18	108.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	S	0.081
2	C	-0.400
3	C	-0.287
4	C	-0.485
5	H	0.159
6	H	0.119
7	C	-0.251
8	C	-0.251
9	H	0.148
10	H	0.148
11	H	0.140
12	H	0.140
13	H	0.116
14	H	0.116
15	H	0.116
16	H	0.116
17	H	0.138
18	H	0.138

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

	x	y	z	Total
	1.593	0.739	0.000	1.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.512	-2.838	0.000
y	-2.838	-44.971	0.000
z	0.000	0.000	-48.644

Traceless
	x	y	z
x	-1.705	-2.838	0.000
y	-2.838	3.607	0.000
z	0.000	0.000	-1.902

Polar
3z²-r²	-3.804
x²-y²	-3.542
xy	-2.838
xz	0.000
yz	0.000

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

	x	y	z
x	11.100	-0.308	0.000
y	-0.308	13.114	0.000
z	0.000	0.000	9.867

<r²> (average value of r²) Å²

<r²>	225.626
(<r²>)^1/2	15.021

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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