CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-595.971611
Energy at 298.15K	-595.984416
Nuclear repulsion energy	314.568611

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3005	32.50
2	A	3135	2992	27.96
3	A	3123	2981	68.65
4	A	3074	2934	21.03
5	A	3071	2931	11.20
6	A	3062	2923	32.66
7	A	3056	2917	32.86
8	A	1528	1459	6.79
9	A	1525	1455	11.49
10	A	1522	1452	12.54
11	A	1506	1437	1.58
12	A	1434	1369	6.41
13	A	1428	1363	3.92
14	A	1318	1258	26.99
15	A	1314	1254	11.45
16	A	1197	1142	7.25
17	A	1112	1062	25.23
18	A	1067	1018	1.70
19	A	1013	966	4.08
20	A	916	874	1.10
21	A	709	677	0.71
22	A	628	599	2.08
23	A	467	446	1.50
24	A	372	355	0.11
25	A	292	278	0.90
26	A	255	244	0.21
27	A	162	154	0.25
28	A	3148	3004	7.49
29	A	3146	3002	45.30
30	A	3120	2977	4.42
31	A	3115	2973	0.62
32	A	3051	2912	20.27
33	A	1515	1446	6.40
34	A	1511	1442	7.08
35	A	1502	1434	0.36
36	A	1417	1352	10.80
37	A	1348	1286	0.21
38	A	1288	1229	0.34
39	A	1151	1098	1.28
40	A	1061	1013	0.56
41	A	967	923	0.05
42	A	938	896	2.20
43	A	807	770	6.29
44	A	325	310	1.14
45	A	250	238	0.02
46	A	234	223	0.07
47	A	73	70	1.21
48	A	46	44	1.09

Unscaled Zero Point Vibrational Energy (zpe) 35721.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 34093.0 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 mPW1PW91/6-311G*

A	B	C
0.15772	0.05195	0.05061

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.716	0.752	0.000
C2	1.462	-0.106	0.000
C3	-1.461	-1.048	1.265
C4	-1.461	-1.048	-1.265
S5	0.000	0.979	0.000
C6	-1.401	-0.204	0.000
H7	3.607	0.120	0.000
H8	-2.254	0.482	0.000
H9	-1.444	-0.425	2.159
H10	-1.444	-0.425	-2.159
H11	2.759	1.393	0.883
H12	2.759	1.393	-0.883
H13	1.445	-0.746	-0.885
H14	1.445	-0.746	0.885
H15	-2.378	-1.645	1.281
H16	-2.378	-1.645	-1.281
H17	-0.622	-1.745	1.322
H18	-0.622	-1.745	-1.322

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5195	4.7208	4.7208	2.7254	4.2267	1.0924	4.9776	4.8325	4.8325	1.0916	1.0916	2.1543	2.1543	5.7733	5.7733	4.3730	4.3730
C2	1.5195		3.3212	3.3212	1.8207	2.8648	2.1569	3.7625	3.6344	3.6344	2.1697	2.1697	1.0917	1.0917	4.3303	4.3303	2.9623	2.9623
C3	4.7208	3.3212		2.5296	2.8008	1.5218	5.3523	2.1379	1.0905	3.4804	4.8898	5.3269	3.6268	2.9458	1.0941	2.7706	1.0925	2.8070
C4	4.7208	3.3212	2.5296		2.8008	1.5218	5.3523	2.1379	3.4804	1.0905	5.3269	4.8898	2.9458	3.6268	2.7706	1.0941	2.8070	1.0925
S5	2.7254	1.8207	2.8008	2.8008		1.8340	3.7078	2.3086	2.9528	2.9528	2.9260	2.9260	2.4174	2.4174	3.7658	3.7658	3.0913	3.0913
C6	4.2267	2.8648	1.5218	1.5218	1.8340		5.0186	1.0947	2.1709	2.1709	4.5426	4.5426	3.0290	3.0290	2.1611	2.1611	2.1749	2.1749
H7	1.0924	2.1569	5.3523	5.3523	3.7078	5.0186		5.8724	5.5201	5.5201	1.7659	1.7659	2.4914	2.4914	6.3695	6.3695	4.8069	4.8069
H8	4.9776	3.7625	2.1379	2.1379	2.3086	1.0947	5.8724		2.4781	2.4781	5.1712	5.1712	3.9964	3.9964	2.4860	2.4860	3.0615	3.0615
H9	4.8325	3.6344	1.0905	3.4804	2.9528	2.1709	5.5201	2.4781		4.3185	4.7537	5.4974	4.2087	3.1736	1.7701	3.7676	1.7670	3.8127
H10	4.8325	3.6344	3.4804	1.0905	2.9528	2.1709	5.5201	2.4781	4.3185		5.4974	4.7537	3.1736	4.2087	3.7676	1.7701	3.8127	1.7670
H11	1.0916	2.1697	4.8898	5.3269	2.9260	4.5426	1.7659	5.1712	4.7537	5.4974		1.7654	3.0696	2.5097	5.9809	6.3477	4.6334	5.1122
H12	1.0916	2.1697	5.3269	4.8898	2.9260	4.5426	1.7659	5.1712	5.4974	4.7537	1.7654		2.5097	3.0696	6.3477	5.9809	5.1122	4.6334
H13	2.1543	1.0917	3.6268	2.9458	2.4174	3.0290	2.4914	3.9964	4.2087	3.1736	3.0696	2.5097		1.7694	4.4842	3.9466	3.1839	2.3367
H14	2.1543	1.0917	2.9458	3.6268	2.4174	3.0290	2.4914	3.9964	3.1736	4.2087	2.5097	3.0696	1.7694		3.9466	4.4842	2.3367	3.1839
H15	5.7733	4.3303	1.0941	2.7706	3.7658	2.1611	6.3695	2.4860	1.7701	3.7676	5.9809	6.3477	4.4842	3.9466		2.5614	1.7593	3.1409
H16	5.7733	4.3303	2.7706	1.0941	3.7658	2.1611	6.3695	2.4860	3.7676	1.7701	6.3477	5.9809	3.9466	4.4842	2.5614		3.1409	1.7593
H17	4.3730	2.9623	1.0925	2.8070	3.0913	2.1749	4.8069	3.0615	1.7670	3.8127	4.6334	5.1122	3.1839	2.3367	1.7593	3.1409		2.6431
H18	4.3730	2.9623	2.8070	1.0925	3.0913	2.1749	4.8069	3.0615	3.8127	1.7670	5.1122	4.6334	2.3367	3.1839	3.1409	1.7593	2.6431

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	109.032	C1	C2	H13	110.109
C1	C2	H14	110.109	C2	C1	H7	110.267
C2	C1	H11	111.341	C2	C1	H12	111.341
C2	S5	C6	103.234	C3	C6	C4	112.428
C3	C6	S5	112.818	C3	C6	H8	108.485
C4	C6	S5	112.818	C4	C6	H8	108.485
S5	C2	H13	109.655	S5	C2	H14	109.655
S5	C6	H8	101.022	C6	C3	H9	111.342
C6	C3	H15	110.340	C6	C3	H17	111.535
C6	C4	H10	111.342	C6	C4	H16	110.340
C6	C4	H18	111.535	H7	C1	H11	107.911
H7	C1	H12	107.911	H9	C3	H15	108.240
H9	C3	H17	108.088	H10	C4	H16	108.240
H10	C4	H18	108.088	H11	C1	H12	107.928
H13	C2	H14	108.271	H15	C3	H17	107.136
H16	C4	H18	107.136

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.672
2	C	-0.592
3	C	-0.626
4	C	-0.626
5	S	0.124
6	C	-0.451
7	H	0.229
8	H	0.257
9	H	0.247
10	H	0.247
11	H	0.238
12	H	0.238
13	H	0.249
14	H	0.249
15	H	0.223
16	H	0.223
17	H	0.221
18	H	0.221

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

	x	y	z	Total
	0.026	-1.771	0.000	1.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.965	0.096	0.000
y	0.096	-49.796	0.000
z	0.000	0.000	-48.522

Traceless
	x	y	z
x	6.194	0.096	0.000
y	0.096	-4.052	0.000
z	0.000	0.000	-2.142

Polar
3z²-r²	-4.284
x²-y²	6.831
xy	0.096
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	265.383
(<r²>)^1/2	16.291

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

using model chemistry: mPW1PW91/6-311G*

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-(ethylthio)-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

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