CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-595.955893
Energy at 298.15K	-595.968585
Nuclear repulsion energy	322.884434

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3017	10.05
2	A	3132	3001	31.15
3	A	3113	2982	40.91
4	A	3106	2976	33.68
5	A	3062	2933	24.05
6	A	3049	2921	36.37
7	A	3042	2914	24.39
8	A	1546	1481	8.14
9	A	1532	1468	9.24
10	A	1519	1455	3.07
11	A	1513	1450	7.39
12	A	1457	1396	1.69
13	A	1428	1368	5.52
14	A	1385	1327	3.45
15	A	1257	1204	1.02
16	A	1210	1159	47.59
17	A	1063	1019	3.32
18	A	987	945	9.45
19	A	948	908	0.94
20	A	816	782	0.57
21	A	717	687	0.54
22	A	574	550	4.51
23	A	418	401	0.01
24	A	363	348	0.77
25	A	317	304	0.04
26	A	277	265	0.02
27	A	215	206	0.40
28	A	3142	3010	11.95
29	A	3130	2999	32.57
30	A	3126	2994	6.35
31	A	3101	2971	2.59
32	A	3038	2910	17.43
33	A	1533	1469	2.42
34	A	1518	1454	1.87
35	A	1509	1445	2.44
36	A	1497	1434	5.68
37	A	1428	1368	6.10
38	A	1253	1200	4.30
39	A	1055	1010	0.03
40	A	986	945	3.87
41	A	980	938	0.17
42	A	941	902	0.20
43	A	402	385	0.35
44	A	301	288	0.79
45	A	274	262	0.05
46	A	232	223	0.02
47	A	172	165	0.83
48	A	58	56	2.10

Unscaled Zero Point Vibrational Energy (zpe) 35434.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 33946.1 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 B3LYPultrafine/6-31G*

A	B	C
0.12409	0.06946	0.06406

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.698	-1.060	0.000
C2	-0.027	0.687	0.000
C3	-1.285	1.572	0.000
C4	0.803	-2.101	0.000
H5	0.449	-3.136	0.000
H6	-0.993	2.630	0.000
C7	0.803	0.953	1.264
C8	0.803	0.953	-1.264
H9	1.413	-1.946	0.895
H10	1.413	-1.946	-0.895
H11	0.216	0.768	-2.168
H12	0.216	0.768	2.168
H13	1.137	2.000	1.278
H14	1.137	2.000	-1.278
H15	1.700	0.325	1.302
H16	1.700	0.325	-1.302
H17	-1.900	1.390	-0.888
H18	-1.900	1.390	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		1.8713	2.6965	1.8273	2.3719	3.7012	2.8112	2.8112	2.4578	2.4578	2.9792	2.9792	3.7897	3.7897	3.0599	3.0599	2.8697	2.8697
C2	1.8713		1.5377	2.9094	3.8525	2.1692	1.5353	1.5353	3.1314	3.1314	2.1833	2.1833	2.1708	2.1708	2.1930	2.1930	2.1885	2.1885
C3	2.6965	1.5377		4.2253	5.0171	1.0971	2.5178	2.5178	4.5223	4.5223	2.7568	2.7568	2.7717	2.7717	3.4868	3.4868	1.0954	1.0954
C4	1.8273	2.9094	4.2253		1.0936	5.0603	3.3055	3.3055	1.0936	1.0936	3.6437	3.6437	4.3083	4.3083	2.8958	2.8958	4.5040	4.5040
H5	2.3719	3.8525	5.0171	1.0936		5.9430	4.2945	4.2945	1.7736	1.7736	4.4713	4.4713	5.3366	5.3366	3.9035	3.9035	5.1761	5.1761
H6	3.7012	2.1692	1.0971	5.0603	5.9430		2.7627	2.7627	5.2459	5.2459	3.1031	3.1031	2.5627	2.5627	3.7757	3.7757	1.7741	1.7741
C7	2.8112	1.5353	2.5178	3.3055	4.2945	2.7627		2.5271	2.9852	3.6651	3.4866	1.0945	1.0983	2.7691	1.0954	2.7893	3.4824	2.7640
C8	2.8112	1.5353	2.5178	3.3055	4.2945	2.7627	2.5271		3.6651	2.9852	1.0945	3.4866	2.7691	1.0983	2.7893	1.0954	2.7640	3.4824
H9	2.4578	3.1314	4.5223	1.0936	1.7736	5.2459	2.9852	3.6651		1.7894	4.2633	3.2274	3.9733	4.5125	2.3248	3.1724	5.0279	4.7013
H10	2.4578	3.1314	4.5223	1.0936	1.7736	5.2459	3.6651	2.9852	1.7894		3.2274	4.2633	4.5125	3.9733	3.1724	2.3248	4.7013	5.0279
H11	2.9792	2.1833	2.7568	3.6437	4.4713	3.1031	3.4866	1.0945	4.2633	3.2274		4.3364	3.7744	1.7771	3.8000	1.7743	2.5503	3.7688
H12	2.9792	2.1833	2.7568	3.6437	4.4713	3.1031	1.0945	3.4866	3.2274	4.2633	4.3364		1.7771	3.7744	1.7743	3.8000	3.7688	2.5503
H13	3.7897	2.1708	2.7717	4.3083	5.3366	2.5627	1.0983	2.7691	3.9733	4.5125	3.7744	1.7771		2.5569	1.7666	3.1271	3.7799	3.1221
H14	3.7897	2.1708	2.7717	4.3083	5.3366	2.5627	2.7691	1.0983	4.5125	3.9733	1.7771	3.7744	2.5569		3.1271	1.7666	3.1221	3.7799
H15	3.0599	2.1930	3.4868	2.8958	3.9035	3.7757	1.0954	2.7893	2.3248	3.1724	3.8000	1.7743	1.7666	3.1271		2.6040	4.3461	3.7768
H16	3.0599	2.1930	3.4868	2.8958	3.9035	3.7757	2.7893	1.0954	3.1724	2.3248	1.7743	3.8000	3.1271	1.7666	2.6040		3.7768	4.3461
H17	2.8697	2.1885	1.0954	4.5040	5.1761	1.7741	3.4824	2.7640	5.0279	4.7013	2.5503	3.7688	3.7799	3.1221	4.3461	3.7768		1.7756
H18	2.8697	2.1885	1.0954	4.5040	5.1761	1.7741	2.7640	3.4824	4.7013	5.0279	3.7688	2.5503	3.1221	3.7799	3.7768	4.3461	1.7756

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	104.131	S1	C2	C7	110.840
S1	C2	C8	110.840	S1	C4	H5	105.846
S1	C4	H9	112.134	S1	C4	H10	112.134
C2	S1	C4	103.739	C2	C3	H6	109.700
C2	C3	H17	111.331	C2	C3	H18	111.331
C2	C7	H12	111.130	C2	C7	H13	109.921
C2	C7	H15	111.854	C2	C8	H11	111.130
C2	C8	H14	109.921	C2	C8	H16	111.854
C3	C2	C7	110.037	C3	C2	C8	110.037
H5	C4	H9	108.365	H5	C4	H10	108.365
H6	C3	H17	108.033	H6	C3	H18	108.033
C7	C2	C8	110.769	H9	C4	H10	109.790
H11	C8	H14	108.271	H11	C8	H16	108.238
H12	C7	H13	108.271	H12	C7	H15	108.238
H13	C7	H15	107.280	H14	C8	H16	107.280
H17	C3	H18	108.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	S	0.073
2	C	-0.057
3	C	-0.449
4	C	-0.593
5	H	0.183
6	H	0.146
7	C	-0.434
8	C	-0.434
9	H	0.176
10	H	0.176
11	H	0.159
12	H	0.159
13	H	0.143
14	H	0.143
15	H	0.145
16	H	0.145
17	H	0.160
18	H	0.160

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

	x	y	z	Total
	1.536	0.696	0.000	1.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.781	-2.776	0.000
y	-2.776	-44.509	0.000
z	0.000	0.000	-48.025

Traceless
	x	y	z
x	-1.514	-2.776	0.000
y	-2.776	3.394	0.000
z	0.000	0.000	-1.880

Polar
3z²-r²	-3.761
x²-y²	-3.272
xy	-2.776
xz	0.000
yz	0.000

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

	x	y	z
x	10.000	-0.327	0.000
y	-0.327	12.315	0.000
z	0.000	0.000	9.056

<r²> (average value of r²) Å²

<r²>	228.386
(<r²>)^1/2	15.112

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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