CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-595.880959
Energy at 298.15K	-595.893425
Nuclear repulsion energy	320.098735

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3036	10.75
2	A	3031	3019	35.08
3	A	3012	3001	38.88
4	A	3004	2993	36.37
5	A	2966	2954	29.46
6	A	2955	2944	43.26
7	A	2947	2935	33.48
8	A	1484	1478	8.85
9	A	1469	1464	9.98
10	A	1456	1450	1.99
11	A	1447	1441	8.82
12	A	1396	1391	1.96
13	A	1367	1362	7.20
14	A	1319	1314	3.73
15	A	1196	1192	1.70
16	A	1153	1148	49.42
17	A	1019	1015	3.11
18	A	946	942	8.21
19	A	907	903	0.68
20	A	769	766	0.92
21	A	665	662	0.48
22	A	537	535	5.27
23	A	411	409	0.03
24	A	349	348	0.79
25	A	307	306	0.09
26	A	267	266	0.02
27	A	208	207	0.34
28	A	3038	3027	13.60
29	A	3029	3018	39.11
30	A	3025	3013	3.14
31	A	3000	2988	5.03
32	A	2942	2930	19.36
33	A	1471	1465	3.34
34	A	1454	1448	1.65
35	A	1446	1440	2.73
36	A	1432	1427	6.44
37	A	1367	1362	7.07
38	A	1193	1188	4.72
39	A	1012	1009	0.07
40	A	948	944	1.82
41	A	945	941	3.92
42	A	898	894	0.02
43	A	394	392	0.17
44	A	294	293	0.49
45	A	265	264	0.01
46	A	223	222	0.00
47	A	164	164	0.73
48	A	45	45	2.03

Unscaled Zero Point Vibrational Energy (zpe) 34108.1 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 33975.0 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 BLYP/6-311G**

A	B	C
0.12216	0.06806	0.06277

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.705	-1.072	0.000
C2	-0.024	0.703	0.000
C3	-1.294	1.587	0.000
C4	0.810	-2.127	0.000
H5	0.442	-3.160	0.000
H6	-1.005	2.649	0.000
C7	0.810	0.965	1.273
C8	0.810	0.965	-1.273
H9	1.419	-1.973	0.900
H10	1.419	-1.973	-0.900
H11	0.218	0.781	-2.180
H12	0.218	0.781	2.180
H13	1.151	2.013	1.290
H14	1.151	2.013	-1.290
H15	1.706	0.329	1.313
H16	1.706	0.329	-1.313
H17	-1.910	1.401	-0.891
H18	-1.910	1.401	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		1.9010	2.7230	1.8468	2.3831	3.7331	2.8399	2.8399	2.4764	2.4764	3.0061	3.0061	3.8243	3.8243	3.0828	3.0828	2.8917	2.8917
C2	1.9010		1.5470	2.9506	3.8917	2.1793	1.5449	1.5449	3.1706	3.1706	2.1946	2.1946	2.1820	2.1820	2.2047	2.2047	2.1995	2.1995
C3	2.7230	1.5470		4.2686	5.0549	1.1011	2.5374	2.5374	4.5651	4.5651	2.7725	2.7725	2.7975	2.7975	3.5087	3.5087	1.0991	1.0991
C4	1.8468	2.9506	4.2686		1.0972	5.1096	3.3433	3.3433	1.0971	1.0971	3.6823	3.6823	4.3493	4.3493	2.9257	2.9257	4.5435	4.5435
H5	2.3831	3.8917	5.0549	1.0972		5.9873	4.3327	4.3327	1.7816	1.7816	4.5098	4.5098	5.3786	5.3786	3.9371	3.9371	5.2094	5.2094
H6	3.7331	2.1793	1.1011	5.1096	5.9873		2.7851	2.7851	5.2961	5.2961	3.1205	3.1205	2.5923	2.5923	3.8028	3.8028	1.7806	1.7806
C7	2.8399	1.5449	2.5374	3.3433	4.3327	2.7851		2.5469	3.0227	3.7042	3.5085	1.0982	1.1025	2.7902	1.0991	2.8105	3.5040	2.7819
C8	2.8399	1.5449	2.5374	3.3433	4.3327	2.7851	2.5469		3.7042	3.0227	1.0982	3.5085	2.7902	1.1025	2.8105	1.0991	2.7819	3.5040
H9	2.4764	3.1706	4.5651	1.0971	1.7816	5.2961	3.0227	3.7042		1.8000	4.3024	3.2655	4.0135	4.5554	2.3564	3.2064	5.0669	4.7398
H10	2.4764	3.1706	4.5651	1.0971	1.7816	5.2961	3.7042	3.0227	1.8000		3.2655	4.3024	4.5554	4.0135	3.2064	2.3564	4.7398	5.0669
H11	3.0061	2.1946	2.7725	3.6823	4.5098	3.1205	3.5085	1.0982	4.3024	3.2655		4.3595	3.7982	1.7834	3.8240	1.7806	2.5640	3.7873
H12	3.0061	2.1946	2.7725	3.6823	4.5098	3.1205	1.0982	3.5085	3.2655	4.3024	4.3595		1.7834	3.7982	1.7806	3.8240	3.7873	2.5640
H13	3.8243	2.1820	2.7975	4.3493	5.3786	2.5923	1.1025	2.7902	4.0135	4.5554	3.7982	1.7834		2.5795	1.7730	3.1496	3.8084	3.1475
H14	3.8243	2.1820	2.7975	4.3493	5.3786	2.5923	2.7902	1.1025	4.5554	4.0135	1.7834	3.7982	2.5795		3.1496	1.7730	3.1475	3.8084
H15	3.0828	2.2047	3.5087	2.9257	3.9371	3.8028	1.0991	2.8105	2.3564	3.2064	3.8240	1.7806	1.7730	3.1496		2.6270	4.3692	3.7958
H16	3.0828	2.2047	3.5087	2.9257	3.9371	3.8028	2.8105	1.0991	3.2064	2.3564	1.7806	3.8240	3.1496	1.7730	2.6270		3.7958	4.3692
H17	2.8917	2.1995	1.0991	4.5435	5.2094	1.7806	3.5040	2.7819	5.0669	4.7398	2.5640	3.7873	3.8084	3.1475	4.3692	3.7958		1.7822
H18	2.8917	2.1995	1.0991	4.5435	5.2094	1.7806	2.7819	3.5040	4.7398	5.0669	3.7873	2.5640	3.1475	3.8084	3.7958	4.3692	1.7822

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	103.846	S1	C2	C7	110.575
S1	C2	C8	110.575	S1	C4	H5	105.234
S1	C4	H9	112.008	S1	C4	H10	112.008
C2	S1	C4	103.856	C2	C3	H6	109.618
C2	C3	H17	111.324	C2	C3	H18	111.324
C2	C7	H12	111.128	C2	C7	H13	109.885
C2	C7	H15	111.885	C2	C8	H11	111.128
C2	C8	H14	109.885	C2	C8	H16	111.885
C3	C2	C7	110.299	C3	C2	C8	110.299
H5	C4	H9	108.563	H5	C4	H10	108.563
H6	C3	H17	108.058	H6	C3	H18	108.058
C7	C2	C8	111.030	H9	C4	H10	110.237
H11	C8	H14	108.263	H11	C8	H16	108.258
H12	C7	H13	108.263	H12	C7	H15	108.258
H13	C7	H15	107.275	H14	C8	H16	107.275
H17	C3	H18	108.344

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.064
2	C	-0.345
3	C	-0.247
4	C	-0.437
5	H	0.140
6	H	0.102
7	C	-0.211
8	C	-0.211
9	H	0.134
10	H	0.134
11	H	0.120
12	H	0.120
13	H	0.098
14	H	0.098
15	H	0.100
16	H	0.100
17	H	0.119
18	H	0.119

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

	x	y	z	Total
	1.520	0.748	0.000	1.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.277	-2.766	0.000
y	-2.766	-45.918	0.000
z	0.000	0.000	-49.541

Traceless
	x	y	z
x	-1.547	-2.766	0.000
y	-2.766	3.491	0.000
z	0.000	0.000	-1.944

Polar
3z²-r²	-3.888
x²-y²	-3.359
xy	-2.766
xz	0.000
yz	0.000

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

	x	y	z
x	11.718	-0.339	0.000
y	-0.339	14.130	0.000
z	0.000	0.000	10.377

<r²> (average value of r²) Å²

<r²>	233.027
(<r²>)^1/2	15.265

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

using model chemistry: BLYP/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: BLYP/6-311G**

States and conformations

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