CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-45.640498
Energy at 298.15K	-45.653110
Nuclear repulsion energy	144.142050

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3020	19.33
2	A	3100	3005	43.18
3	A	3080	2986	68.58
4	A	3073	2979	38.23
5	A	3025	2933	32.30
6	A	3015	2923	56.77
7	A	3007	2915	31.78
8	A	1528	1482	8.73
9	A	1513	1467	10.91
10	A	1500	1454	2.75
11	A	1494	1448	7.35
12	A	1438	1394	2.19
13	A	1409	1366	6.42
14	A	1364	1322	4.06
15	A	1234	1197	0.76
16	A	1190	1153	44.69
17	A	1047	1015	3.11
18	A	969	940	7.26
19	A	932	904	0.51
20	A	805	781	0.87
21	A	710	688	0.58
22	A	573	555	4.69
23	A	409	397	0.08
24	A	357	346	0.48
25	A	312	303	0.04
26	A	273	264	0.02
27	A	215	208	0.34
28	A	3108	3013	15.46
29	A	3098	3003	52.86
30	A	3092	2998	8.18
31	A	3068	2974	3.52
32	A	3003	2912	24.89
33	A	1515	1469	2.95
34	A	1498	1452	3.68
35	A	1490	1444	3.37
36	A	1479	1434	5.57
37	A	1408	1365	7.40
38	A	1231	1193	3.36
39	A	1039	1007	0.05
40	A	967	937	1.97
41	A	961	932	0.74
42	A	926	898	0.00
43	A	394	382	0.40
44	A	297	288	0.59
45	A	269	260	0.07
46	A	223	216	0.03
47	A	170	165	0.61
48	A	52	51	2.02

Unscaled Zero Point Vibrational Energy (zpe) 34987.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 33916.8 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 B3LYP/CEP-121G*

A	B	C
0.12260	0.06862	0.06328

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.143	-0.951	0.000
C2	0.000	0.542	0.000
C3	-0.967	1.751	0.000
C4	0.009	-2.388	0.000
H5	-0.631	-3.278	0.000
H6	-0.391	2.687	0.000
C7	0.878	0.566	1.272
C8	0.878	0.566	-1.272
H9	0.637	-2.414	0.897
H10	0.637	-2.414	-0.897
H11	0.261	0.546	-2.178
H12	0.261	0.546	2.178
H13	1.488	1.481	1.290
H14	1.488	1.481	-1.290
H15	1.567	-0.286	1.307
H16	1.567	-0.286	-1.307
H17	-1.610	1.748	-0.889
H18	-1.610	1.748	0.889

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8807	2.7080	1.8412	2.3822	3.7154	2.8289	2.8289	2.4720	2.4720	2.9925	2.9925	3.8087	3.8087	3.0816	3.0816	2.8806	2.8806
C2	1.8807		1.5475	2.9305	3.8719	2.1801	1.5454	1.5454	3.1543	3.1543	2.1934	2.1934	2.1822	2.1822	2.2028	2.2028	2.1991	2.1991
C3	2.7080	1.5475		4.2523	5.0399	1.0991	2.5341	2.5341	4.5521	4.5521	2.7752	2.7752	2.7863	2.7863	3.5042	3.5042	1.0972	1.0972
C4	1.8412	2.9305	4.2523		1.0955	5.0910	3.3318	3.3318	1.0953	1.0953	3.6626	3.6626	4.3392	4.3392	2.9253	2.9253	4.5300	4.5300
H5	2.3822	3.8719	5.0399	1.0955		5.9698	4.3208	4.3208	1.7768	1.7768	4.4898	4.4898	5.3671	5.3671	3.9357	3.9357	5.1974	5.1974
H6	3.7154	2.1801	1.0991	5.0910	5.9698		2.7793	2.7793	5.2804	5.2804	3.1230	3.1230	2.5787	2.5787	3.7927	3.7927	1.7767	1.7767
C7	2.8289	1.5454	2.5341	3.3318	4.3208	2.7793		2.5434	3.0134	3.6935	3.5043	1.0963	1.1004	2.7883	1.0971	2.8024	3.5004	2.7804
C8	2.8289	1.5454	2.5341	3.3318	4.3208	2.7793	2.5434		3.6935	3.0134	1.0963	3.5043	2.7883	1.1004	2.8024	1.0971	2.7804	3.5004
H9	2.4720	3.1543	4.5521	1.0953	1.7768	5.2804	3.0134	3.6935		1.7934	4.2842	3.2470	4.0068	4.5478	2.3584	3.2017	5.0560	4.7301
H10	2.4720	3.1543	4.5521	1.0953	1.7768	5.2804	3.6935	3.0134	1.7934		3.2470	4.2842	4.5478	4.0068	3.2017	2.3584	4.7301	5.0560
H11	2.9925	2.1934	2.7752	3.6626	4.4898	3.1230	3.5043	1.0963	4.2842	3.2470		4.3557	3.7961	1.7803	3.8138	1.7768	2.5703	3.7883
H12	2.9925	2.1934	2.7752	3.6626	4.4898	3.1230	1.0963	3.5043	3.2470	4.2842	4.3557		1.7803	3.7961	1.7768	3.8138	3.7883	2.5703
H13	3.8087	2.1822	2.7863	4.3392	5.3671	2.5787	1.1004	2.7883	4.0068	4.5478	3.7961	1.7803		2.5807	1.7695	3.1430	3.7970	3.1351
H14	3.8087	2.1822	2.7863	4.3392	5.3671	2.5787	2.7883	1.1004	4.5478	4.0068	1.7803	3.7961	2.5807		3.1430	1.7695	3.1351	3.7970
H15	3.0816	2.2028	3.5042	2.9253	3.9357	3.7927	1.0971	2.8024	2.3584	3.2017	3.8138	1.7768	1.7695	3.1430		2.6145	4.3654	3.7958
H16	3.0816	2.2028	3.5042	2.9253	3.9357	3.7927	2.8024	1.0971	3.2017	2.3584	1.7768	3.8138	3.1430	1.7695	2.6145		3.7958	4.3654
H17	2.8806	2.1991	1.0972	4.5300	5.1974	1.7767	3.5004	2.7804	5.0560	4.7301	2.5703	3.7883	3.7970	3.1351	4.3654	3.7958		1.7781
H18	2.8806	2.1991	1.0972	4.5300	5.1974	1.7767	2.7804	3.5004	4.7301	5.0560	3.7883	2.5703	3.1351	3.7970	3.7958	4.3654	1.7781

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	103.931	S1	C2	C7	110.939
S1	C2	C8	110.939	S1	C4	H5	105.602
S1	C4	H9	112.161	S1	C4	H10	112.161
C2	S1	C4	103.877	C2	C3	H6	109.761
C2	C3	H17	111.369	C2	C3	H18	111.369
C2	C7	H12	111.124	C2	C7	H13	109.996
C2	C7	H15	111.820	C2	C8	H11	111.124
C2	C8	H14	109.996	C2	C8	H16	111.820
C3	C2	C7	110.039	C3	C2	C8	110.039
H5	C4	H9	108.395	H5	C4	H10	108.395
H6	C3	H17	107.985	H6	C3	H18	107.985
C7	C2	C8	110.756	H9	C4	H10	109.908
H11	C8	H14	108.280	H11	C8	H16	108.206
H12	C7	H13	108.280	H12	C7	H15	108.206
H13	C7	H15	107.269	H14	C8	H16	107.269
H17	C3	H18	108.248

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	S	-0.003
2	C	0.227
3	C	-0.602
4	C	-0.590
5	H	0.193
6	H	0.161
7	C	-0.560
8	C	-0.560
9	H	0.184
10	H	0.184
11	H	0.181
12	H	0.181
13	H	0.155
14	H	0.155
15	H	0.164
16	H	0.164
17	H	0.183
18	H	0.183

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

	x	y	z	Total
	1.578	0.207	0.000	1.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.498	-1.558	0.000
y	-1.558	-43.354	0.000
z	0.000	0.000	-48.112

Traceless
	x	y	z
x	-3.764	-1.558	0.000
y	-1.558	5.451	0.000
z	0.000	0.000	-1.687

Polar
3z²-r²	-3.373
x²-y²	-6.143
xy	-1.558
xz	0.000
yz	0.000

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

	x	y	z
x	11.429	0.275	0.000
y	0.275	13.874	0.000
z	0.000	0.000	10.449

<r²> (average value of r²) Å²

<r²>	180.598
(<r²>)^1/2	13.439

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

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

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