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	-595.883455
Energy at 298.15K	-595.896138
Nuclear repulsion energy	307.810923

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	3143	3023	30.63
2	A	3122	3003	29.90
3	A	3112	2994	65.76
4	A	3083	2965	13.66
5	A	3076	2960	3.57
6	A	3049	2933	32.07
7	A	3041	2926	41.66
8	A	1551	1492	6.82
9	A	1549	1490	7.79
10	A	1545	1486	13.63
11	A	1532	1474	2.20
12	A	1467	1411	5.41
13	A	1463	1407	4.08
14	A	1321	1271	28.46
15	A	1312	1262	23.43
16	A	1214	1168	12.24
17	A	1121	1079	29.21
18	A	1081	1040	0.69
19	A	1013	974	7.24
20	A	901	866	2.71
21	A	641	617	3.85
22	A	573	551	4.98
23	A	458	441	2.36
24	A	372	358	0.41
25	A	286	275	1.53
26	A	254	244	0.17
27	A	151	145	0.30
28	A	3152	3032	35.69
29	A	3139	3020	23.37
30	A	3126	3007	0.28
31	A	3102	2985	0.63
32	A	3036	2921	17.35
33	A	1538	1480	4.14
34	A	1536	1477	6.70
35	A	1531	1473	0.82
36	A	1450	1395	11.21
37	A	1373	1321	1.80
38	A	1297	1248	0.29
39	A	1153	1109	2.50
40	A	1062	1021	0.00
41	A	986	948	0.43
42	A	966	929	1.39
43	A	820	789	5.88
44	A	315	303	1.73
45	A	242	232	0.01
46	A	234	225	0.05
47	A	65	63	1.70
48	A	45	44	0.79

Unscaled Zero Point Vibrational Energy (zpe) 35798.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34437.7 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
0.15090	0.04924	0.04840

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)
C1	2.786	0.738	0.000
C2	1.521	-0.122	0.000
C3	-1.497	-1.068	1.278
C4	-1.497	-1.068	-1.278
S5	0.000	1.024	0.000
C6	-1.465	-0.224	0.000
H7	3.676	0.097	0.000
H8	-2.315	0.469	0.000
H9	-1.487	-0.437	2.171
H10	-1.487	-0.437	-2.171
H11	2.829	1.380	0.886
H12	2.829	1.380	-0.886
H13	1.478	-0.755	-0.890
H14	1.478	-0.755	0.890
H15	-2.407	-1.683	1.298
H16	-2.407	-1.683	-1.298
H17	-0.640	-1.750	1.329
H18	-0.640	-1.750	-1.329

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5293	4.8207	4.8207	2.8008	4.3585	1.0968	5.1081	4.9353	4.9353	1.0950	1.0950	2.1755	2.1755	5.8748	5.8748	4.4377	4.4377
C2	1.5293		3.4114	3.4114	1.9046	2.9880	2.1660	3.8813	3.7235	3.7235	2.1794	2.1794	1.0933	1.0933	4.4219	4.4219	3.0146	3.0146
C3	4.8207	3.4114		2.5551	2.8726	1.5319	5.4545	2.1595	1.0937	3.5057	4.9860	5.4212	3.6940	3.0160	1.0984	2.7995	1.0963	2.8272
C4	4.8207	3.4114	2.5551		2.8726	1.5319	5.4545	2.1595	3.5057	1.0937	5.4212	4.9860	3.0160	3.6940	2.7995	1.0984	2.8272	1.0963
S5	2.8008	1.9046	2.8726	2.8726		1.9244	3.7914	2.3806	3.0103	3.0103	2.9860	2.9860	2.4781	2.4781	3.8480	3.8480	3.1420	3.1420
C6	4.3585	2.9880	1.5319	1.5319	1.9244		5.1512	1.0961	2.1816	2.1816	4.6685	4.6685	3.1198	3.1198	2.1682	2.1682	2.1855	2.1855
H7	1.0968	2.1660	5.4545	5.4545	3.7914	5.1512		6.0026	5.6268	5.6268	1.7742	1.7742	2.5203	2.5203	6.4698	6.4698	4.8792	4.8792
H8	5.1081	3.8813	2.1595	2.1595	2.3806	1.0961	6.0026		2.4937	2.4937	5.2987	5.2987	4.0831	4.0831	2.5143	2.5143	3.0812	3.0812
H9	4.9353	3.7235	1.0937	3.5057	3.0103	2.1816	5.6268	2.4937		4.3419	4.8563	5.5929	4.2735	3.2453	1.7776	3.7984	1.7748	3.8328
H10	4.9353	3.7235	3.5057	1.0937	3.0103	2.1816	5.6268	2.4937	4.3419		5.5929	4.8563	3.2453	4.2735	3.7984	1.7776	3.8328	1.7748
H11	1.0950	2.1794	4.9860	5.4212	2.9860	4.6685	1.7742	5.2987	4.8563	5.5929		1.7727	3.0884	2.5262	6.0799	6.4472	4.6929	5.1706
H12	1.0950	2.1794	5.4212	4.9860	2.9860	4.6685	1.7742	5.2987	5.5929	4.8563	1.7727		2.5262	3.0884	6.4472	6.0799	5.1706	4.6929
H13	2.1755	1.0933	3.6940	3.0160	2.4781	3.1198	2.5203	4.0831	4.2735	3.2453	3.0884	2.5262		1.7804	4.5539	4.0147	3.2247	2.3804
H14	2.1755	1.0933	3.0160	3.6940	2.4781	3.1198	2.5203	4.0831	3.2453	4.2735	2.5262	3.0884	1.7804		4.0147	4.5539	2.3804	3.2247
H15	5.8748	4.4219	1.0984	2.7995	3.8480	2.1682	6.4698	2.5143	1.7776	3.7984	6.0799	6.4472	4.5539	4.0147		2.5952	1.7687	3.1664
H16	5.8748	4.4219	2.7995	1.0984	3.8480	2.1682	6.4698	2.5143	3.7984	1.7776	6.4472	6.0799	4.0147	4.5539	2.5952		3.1664	1.7687
H17	4.4377	3.0146	1.0963	2.8272	3.1420	2.1855	4.8792	3.0812	1.7748	3.8328	4.6929	5.1706	3.2247	2.3804	1.7687	3.1664		2.6579
H18	4.4377	3.0146	2.8272	1.0963	3.1420	2.1855	4.8792	3.0812	3.8328	1.7748	5.1706	4.6929	2.3804	3.2247	3.1664	1.7687	2.6579

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	108.807	C1	C2	H13	111.012
C1	C2	H14	111.012	C2	C1	H7	110.044
C2	C1	H11	111.213	C2	C1	H12	111.213
C2	S5	C6	102.583	C3	C6	C4	113.017
C3	C6	S5	111.929	C3	C6	H8	109.393
C4	C6	S5	111.929	C4	C6	H8	109.393
S5	C2	H13	108.453	S5	C2	H14	108.453
S5	C6	H8	100.412	C6	C3	H9	111.281
C6	C3	H15	109.943	C6	C3	H17	111.446
C6	C4	H10	111.281	C6	C4	H16	109.943
C6	C4	H18	111.446	H7	C1	H11	108.085
H7	C1	H12	108.085	H9	C3	H15	108.369
H9	C3	H17	108.272	H10	C4	H16	108.369
H10	C4	H18	108.272	H11	C1	H12	108.086
H13	C2	H14	109.032	H15	C3	H17	107.395
H16	C4	H18	107.395

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.406
2	C	-0.460
3	C	-0.389
4	C	-0.389
5	S	0.157
6	C	-0.323
7	H	0.140
8	H	0.169
9	H	0.154
10	H	0.154
11	H	0.156
12	H	0.156
13	H	0.165
14	H	0.165
15	H	0.137
16	H	0.137
17	H	0.138
18	H	0.138

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

	x	y	z	Total
	0.014	-2.028	0.000	2.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.448	0.355	0.000
y	0.355	-49.763	0.000
z	0.000	0.000	-48.019

Traceless
	x	y	z
x	6.443	0.355	0.000
y	0.355	-4.530	0.000
z	0.000	0.000	-1.913

Polar
3z²-r²	-3.826
x²-y²	7.315
xy	0.355
xz	0.000
yz	0.000

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

	x	y	z
x	12.976	1.116	0.000
y	1.116	9.970	0.000
z	0.000	0.000	8.859

<r²> (average value of r²) Å²

<r²>	276.054
(<r²>)^1/2	16.615

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

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-(ethylthio)-)

using model chemistry: B3LYP/6-31G

States and conformations

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