CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-596.024172
Energy at 298.15K	-596.036921
Nuclear repulsion energy	312.358641

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3009	36.92
2	A	3096	2992	34.13
3	A	3088	2984	72.34
4	A	3048	2945	25.58
5	A	3041	2938	6.40
6	A	3035	2933	33.59
7	A	3030	2928	38.52
8	A	1527	1476	6.24
9	A	1523	1472	9.11
10	A	1520	1469	11.90
11	A	1506	1456	1.87
12	A	1435	1386	4.46
13	A	1428	1380	3.34
14	A	1314	1270	31.68
15	A	1310	1266	11.03
16	A	1190	1150	7.98
17	A	1106	1068	24.97
18	A	1060	1024	0.44
19	A	995	961	3.79
20	A	894	864	1.56
21	A	681	658	1.21
22	A	605	584	2.65
23	A	465	449	1.39
24	A	373	361	0.12
25	A	290	280	0.90
26	A	253	244	0.18
27	A	159	154	0.24
28	A	3112	3008	3.33
29	A	3110	3005	60.43
30	A	3086	2982	3.09
31	A	3079	2975	0.02
32	A	3025	2923	19.44
33	A	1513	1462	5.03
34	A	1510	1459	7.09
35	A	1503	1452	0.46
36	A	1416	1369	8.43
37	A	1346	1301	0.57
38	A	1285	1241	0.24
39	A	1132	1094	1.45
40	A	1056	1021	0.72
41	A	960	928	0.30
42	A	941	909	1.54
43	A	806	779	5.80
44	A	323	312	1.00
45	A	247	239	0.03
46	A	231	223	0.07
47	A	71	69	1.06
48	A	51	49	1.18

Unscaled Zero Point Vibrational Energy (zpe) 35444.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34249.6 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/6-311G*

A	B	C
0.15606	0.05098	0.04968

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.742	0.760	0.000
C2	1.481	-0.102	0.000
C3	-1.477	-1.058	1.272
C4	-1.477	-1.058	-1.272
S5	0.000	0.986	0.000
C6	-1.414	-0.210	0.000
H7	3.633	0.126	0.000
H8	-2.265	0.479	0.000
H9	-1.464	-0.433	2.167
H10	-1.464	-0.433	-2.167
H11	2.786	1.401	0.884
H12	2.786	1.401	-0.884
H13	1.464	-0.742	-0.885
H14	1.464	-0.742	0.885
H15	-2.395	-1.655	1.285
H16	-2.395	-1.655	-1.285
H17	-0.638	-1.756	1.333
H18	-0.638	-1.756	-1.333

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5271	4.7665	4.7665	2.7509	4.2669	1.0937	5.0144	4.8791	4.8791	1.0928	1.0928	2.1618	2.1618	5.8199	5.8199	4.4190	4.4190
C2	1.5271		3.3589	3.3589	1.8383	2.8968	2.1635	3.7910	3.6714	3.6714	2.1780	2.1780	1.0921	1.0921	4.3692	4.3692	3.0003	3.0003
C3	4.7665	3.3589		2.5433	2.8245	1.5296	5.3972	2.1444	1.0914	3.4946	4.9366	5.3727	3.6604	2.9829	1.0953	2.7812	1.0935	2.8244
C4	4.7665	3.3589	2.5433		2.8245	1.5296	5.3972	2.1444	3.4946	1.0914	5.3727	4.9366	2.9829	3.6604	2.7812	1.0953	2.8244	1.0935
S5	2.7509	1.8383	2.8245	2.8245		1.8520	3.7332	2.3212	2.9754	2.9754	2.9519	2.9519	2.4317	2.4317	3.7901	3.7901	3.1151	3.1151
C6	4.2669	2.8968	1.5296	1.5296	1.8520		5.0575	1.0952	2.1787	2.1787	4.5839	4.5839	3.0569	3.0569	2.1684	2.1684	2.1837	2.1837
H7	1.0937	2.1635	5.3972	5.3972	3.7332	5.0575		5.9082	5.5664	5.5664	1.7678	1.7678	2.4983	2.4983	6.4156	6.4156	4.8534	4.8534
H8	5.0144	3.7910	2.1444	2.1444	2.3212	1.0952	5.9082		2.4834	2.4834	5.2098	5.2098	4.0220	4.0220	2.4939	2.4939	3.0690	3.0690
H9	4.8791	3.6714	1.0914	3.4946	2.9754	2.1787	5.5664	2.4834		4.3333	4.8033	5.5437	4.2401	3.2110	1.7712	3.7779	1.7682	3.8316
H10	4.8791	3.6714	3.4946	1.0914	2.9754	2.1787	5.5664	2.4834	4.3333		5.5437	4.8033	3.2110	4.2401	3.7779	1.7712	3.8316	1.7682
H11	1.0928	2.1780	4.9366	5.3727	2.9519	4.5839	1.7678	5.2098	4.8033	5.5437		1.7679	3.0775	2.5185	6.0287	6.3943	4.6786	5.1578
H12	1.0928	2.1780	5.3727	4.9366	2.9519	4.5839	1.7678	5.2098	5.5437	4.8033	1.7679		2.5185	3.0775	6.3943	6.0287	5.1578	4.6786
H13	2.1618	1.0921	3.6604	2.9829	2.4317	3.0569	2.4983	4.0220	4.2401	3.2110	3.0775	2.5185		1.7695	4.5202	3.9856	3.2191	2.3757
H14	2.1618	1.0921	2.9829	3.6604	2.4317	3.0569	2.4983	4.0220	3.2110	4.2401	2.5185	3.0775	1.7695		3.9856	4.5202	2.3757	3.2191
H15	5.8199	4.3692	1.0953	2.7812	3.7901	2.1684	6.4156	2.4939	1.7712	3.7779	6.0287	6.3943	4.5202	3.9856		2.5697	1.7613	3.1550
H16	5.8199	4.3692	2.7812	1.0953	3.7901	2.1684	6.4156	2.4939	3.7779	1.7712	6.3943	6.0287	3.9856	4.5202	2.5697		3.1550	1.7613
H17	4.4190	3.0003	1.0935	2.8244	3.1151	2.1837	4.8534	3.0690	1.7682	3.8316	4.6786	5.1578	3.2191	2.3757	1.7613	3.1550		2.6665
H18	4.4190	3.0003	2.8244	1.0935	3.1151	2.1837	4.8534	3.0690	3.8316	1.7682	5.1578	4.6786	2.3757	3.2191	3.1550	1.7613	2.6665

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	109.303	C1	C2	H13	110.136
C1	C2	H14	110.136	C2	C1	H7	110.181
C2	C1	H11	111.386	C2	C1	H12	111.386
C2	S5	C6	103.440	C3	C6	C4	112.479
C3	C6	S5	112.940	C3	C6	H8	108.436
C4	C6	S5	112.940	C4	C6	H8	108.436
S5	C2	H13	109.517	S5	C2	H14	109.517
S5	C6	H8	100.778	C6	C3	H9	111.353
C6	C3	H15	110.300	C6	C3	H17	111.632
C6	C4	H10	111.353	C6	C4	H16	110.300
C6	C4	H18	111.632	H7	C1	H11	107.890
H7	C1	H12	107.890	H9	C3	H15	108.186
H9	C3	H17	108.052	H10	C4	H16	108.186
H10	C4	H18	108.052	H11	C1	H12	107.965
H13	C2	H14	108.214	H15	C3	H17	107.154
H16	C4	H18	107.154

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.627	-0.228
2	C	-0.545	0.157
3	C	-0.587	-0.403
4	C	-0.587	-0.403
5	S	0.110	-0.392
6	C	-0.397	0.242
7	H	0.212	0.043
8	H	0.236	0.106
9	H	0.230	0.101
10	H	0.230	0.101
11	H	0.222	0.088
12	H	0.222	0.088
13	H	0.231	0.030
14	H	0.231	0.030
15	H	0.206	0.105
16	H	0.206	0.105
17	H	0.204	0.116
18	H	0.204	0.116

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

	x	y	z	Total
	0.024	-1.753	0.000	1.753
CHELPG
AIM
ESP	0.020	-1.716	0.000	1.716

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.606	0.070	0.000
y	0.070	-50.408	0.000
z	0.000	0.000	-49.163

Traceless
	x	y	z
x	6.179	0.070	0.000
y	0.070	-4.023	0.000
z	0.000	0.000	-2.156

Polar
3z²-r²	-4.312
x²-y²	6.802
xy	0.070
xz	0.000
yz	0.000

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

	x	y	z
x	13.571	1.195	0.000
y	1.195	10.993	0.000
z	0.000	0.000	9.881

<r²> (average value of r²) Å²

<r²>	269.813
(<r²>)^1/2	16.426

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

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