CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-595.884082
Energy at 298.15K	-595.896706
Nuclear repulsion energy	318.604681

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3060	7.59
2	A	3139	3020	31.67
3	A	3117	2999	37.45
4	A	3108	2990	36.50
5	A	3076	2960	23.43
6	A	3044	2929	42.13
7	A	3036	2921	29.65
8	A	1560	1500	11.83
9	A	1545	1487	11.63
10	A	1534	1476	2.70
11	A	1523	1466	10.39
12	A	1473	1417	3.09
13	A	1449	1394	12.57
14	A	1390	1337	2.14
15	A	1276	1228	3.09
16	A	1221	1175	63.93
17	A	1075	1035	2.93
18	A	998	960	12.50
19	A	961	925	0.99
20	A	811	780	1.39
21	A	673	647	1.41
22	A	545	524	8.38
23	A	421	405	0.01
24	A	362	348	1.86
25	A	312	300	0.16
26	A	274	264	0.00
27	A	208	200	0.45
28	A	3175	3054	16.51
29	A	3139	3020	35.57
30	A	3135	3015	0.02
31	A	3103	2986	3.53
32	A	3032	2917	18.17
33	A	1547	1488	3.35
34	A	1534	1475	1.91
35	A	1524	1466	4.69
36	A	1513	1456	8.88
37	A	1448	1393	11.65
38	A	1273	1225	7.58
39	A	1068	1028	0.00
40	A	1004	965	0.26
41	A	987	949	5.22
42	A	956	919	0.32
43	A	407	391	0.31
44	A	299	288	1.00
45	A	272	261	0.06
46	A	233	224	0.01
47	A	150	144	1.19
48	A	41	40	2.13

Unscaled Zero Point Vibrational Energy (zpe) 35576.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34224.7 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/6-31G

A	B	C
0.12170	0.06724	0.06176

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.757	-1.063	0.000
C2	0.000	0.729	0.000
C3	-1.235	1.646	0.000
C4	0.771	-2.169	0.000
H5	0.389	-3.192	0.000
H6	-0.912	2.695	0.000
C7	0.838	0.941	1.269
C8	0.838	0.941	-1.269
H9	1.372	-2.009	0.897
H10	1.372	-2.009	-0.897
H11	0.238	0.773	-2.169
H12	0.238	0.773	2.169
H13	1.217	1.973	1.294
H14	1.217	1.973	-1.294
H15	1.705	0.273	1.302
H16	1.705	0.273	-1.302
H17	-1.853	1.478	-0.888
H18	-1.853	1.478	0.888

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9455	2.7507	1.8866	2.4182	3.7614	2.8586	2.8586	2.4966	2.4966	3.0108	3.0108	3.8450	3.8450	3.0889	3.0889	2.9063	2.9063
C2	1.9455		1.5380	2.9996	3.9408	2.1673	1.5355	1.5355	3.1918	3.1918	2.1822	2.1822	2.1680	2.1680	2.1934	2.1934	2.1868	2.1868
C3	2.7507	1.5380		4.3107	5.1035	1.0978	2.5308	2.5308	4.5784	4.5784	2.7634	2.7634	2.7912	2.7912	3.4964	3.4964	1.0949	1.0949
C4	1.8866	2.9996	4.3107		1.0917	5.1478	3.3603	3.3603	1.0915	1.0915	3.6939	3.6939	4.3624	4.3624	2.9208	2.9208	4.5802	4.5802
H5	2.4182	3.9408	5.1035	1.0917		6.0296	4.3471	4.3471	1.7803	1.7803	4.5220	4.5220	5.3884	5.3884	3.9283	3.9283	5.2562	5.2562
H6	3.7614	2.1673	1.0978	5.1478	6.0296		2.7840	2.7840	5.3062	5.3062	3.1182	3.1182	2.5938	2.5938	3.7967	3.7967	1.7761	1.7761
C7	2.8586	1.5355	2.5308	3.3603	4.3471	2.7840		2.5381	3.0215	3.6991	3.4937	1.0942	1.0990	2.7885	1.0954	2.7942	3.4904	2.7701
C8	2.8586	1.5355	2.5308	3.3603	4.3471	2.7840	2.5381		3.6991	3.0215	1.0942	3.4937	2.7885	1.0990	2.7942	1.0954	2.7701	3.4904
H9	2.4966	3.1918	4.5784	1.0915	1.7803	5.3062	3.0215	3.6991		1.7941	4.2924	3.2624	4.0049	4.5477	2.3415	3.1864	5.0743	4.7498
H10	2.4966	3.1918	4.5784	1.0915	1.7803	5.3062	3.6991	3.0215	1.7941		3.2624	4.2924	4.5477	4.0049	3.1864	2.3415	4.7498	5.0743
H11	3.0108	2.1822	2.7634	3.6939	4.5220	3.1182	3.4937	1.0942	4.2924	3.2624		4.3375	3.7929	1.7781	3.8007	1.7758	2.5514	3.7704
H12	3.0108	2.1822	2.7634	3.6939	4.5220	3.1182	1.0942	3.4937	3.2624	4.2924	4.3375		1.7781	3.7929	1.7758	3.8007	3.7704	2.5514
H13	3.8450	2.1680	2.7912	4.3624	5.3884	2.5938	1.0990	2.7885	4.0049	4.5477	3.7929	1.7781		2.5878	1.7689	3.1410	3.7982	3.1351
H14	3.8450	2.1680	2.7912	4.3624	5.3884	2.5938	2.7885	1.0990	4.5477	4.0049	1.7781	3.7929	2.5878		3.1410	1.7689	3.1351	3.7982
H15	3.0889	2.1934	3.4964	2.9208	3.9283	3.7967	1.0954	2.7942	2.3415	3.1864	3.8007	1.7758	1.7689	3.1410		2.6033	4.3483	3.7792
H16	3.0889	2.1934	3.4964	2.9208	3.9283	3.7967	2.7942	1.0954	3.1864	2.3415	1.7758	3.8007	3.1410	1.7689	2.6033		3.7792	4.3483
H17	2.9063	2.1868	1.0949	4.5802	5.2562	1.7761	3.4904	2.7701	5.0743	4.7498	2.5514	3.7704	3.7982	3.1351	4.3483	3.7792		1.7767
H18	2.9063	2.1868	1.0949	4.5802	5.2562	1.7761	2.7701	3.4904	4.7498	5.0743	3.7704	2.5514	3.1351	3.7982	3.7792	4.3483	1.7767

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	103.689	S1	C2	C7	109.848
S1	C2	C8	109.848	S1	C4	H5	105.438
S1	C4	H9	111.091	S1	C4	H10	111.091
C2	S1	C4	103.013	C2	C3	H6	109.493
C2	C3	H17	111.201	C2	C3	H18	111.201
C2	C7	H12	111.049	C2	C7	H13	109.644
C2	C7	H15	111.867	C2	C8	H11	111.049
C2	C8	H14	109.644	C2	C8	H16	111.867
C3	C2	C7	110.856	C3	C2	C8	110.856
H5	C4	H9	109.267	H5	C4	H10	109.267
H6	C3	H17	108.198	H6	C3	H18	108.198
C7	C2	C8	111.471	H9	C4	H10	110.538
H11	C8	H14	108.328	H11	C8	H16	108.388
H12	C7	H13	108.328	H12	C7	H15	108.388
H13	C7	H15	107.433	H14	C8	H16	107.433
H17	C3	H18	108.453

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	S	0.161
2	C	-0.182
3	C	-0.390
4	C	-0.627
5	H	0.178
6	H	0.135
7	C	-0.381
8	C	-0.381
9	H	0.170
10	H	0.170
11	H	0.152
12	H	0.152
13	H	0.134
14	H	0.134
15	H	0.135
16	H	0.135
17	H	0.151
18	H	0.151

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

	x	y	z	Total
	1.818	0.875	0.000	2.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.400	-3.065	0.000
y	-3.065	-44.581	0.000
z	0.000	0.000	-48.120

Traceless
	x	y	z
x	-2.050	-3.065	0.000
y	-3.065	3.679	0.000
z	0.000	0.000	-1.629

Polar
3z²-r²	-3.258
x²-y²	-3.819
xy	-3.065
xz	0.000
yz	0.000

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

	x	y	z
x	9.991	-0.239	0.000
y	-0.239	12.701	0.000
z	0.000	0.000	8.800

<r²> (average value of r²) Å²

<r²>	234.273
(<r²>)^1/2	15.306

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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