CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-595.724949
Energy at 298.15K	-595.737402
Nuclear repulsion energy	304.610856

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3040	34.08
2	A	3040	3017	33.16
3	A	3030	3007	70.49
4	A	3001	2978	15.51
5	A	2993	2970	3.75
6	A	2971	2949	35.55
7	A	2963	2940	50.45
8	A	1514	1502	4.59
9	A	1512	1501	6.37
10	A	1507	1495	11.56
11	A	1492	1481	2.44
12	A	1426	1415	3.19
13	A	1422	1411	2.69
14	A	1274	1264	29.51
15	A	1269	1259	28.69
16	A	1176	1167	14.87
17	A	1085	1077	27.69
18	A	1045	1037	0.52
19	A	975	967	7.46
20	A	862	855	3.30
21	A	601	596	4.05
22	A	537	533	5.38
23	A	440	437	2.79
24	A	360	357	0.51
25	A	274	272	1.55
26	A	249	247	0.25
27	A	142	141	0.31
28	A	3070	3047	42.60
29	A	3060	3037	26.61
30	A	3044	3021	0.02
31	A	3021	2998	1.25
32	A	2957	2934	18.39
33	A	1500	1489	2.63
34	A	1498	1487	6.25
35	A	1494	1482	0.91
36	A	1410	1399	7.30
37	A	1333	1323	3.00
38	A	1259	1249	0.35
39	A	1112	1104	2.79
40	A	1024	1016	0.02
41	A	955	948	1.06
42	A	936	929	0.59
43	A	797	791	5.75
44	A	302	300	1.69
45	A	237	235	0.00
46	A	229	227	0.06
47	A	61	60	1.79
48	A	48	48	0.54

Unscaled Zero Point Vibrational Energy (zpe) 34782.5 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 34518.2 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 BLYP/6-31G

A	B	C
0.14796	0.04810	0.04732

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.816	0.747	0.000
C2	1.545	-0.122	0.000
C3	-1.515	-1.081	1.289
C4	-1.515	-1.081	-1.289
S5	0.000	1.037	0.000
C6	-1.484	-0.233	0.000
H7	3.713	0.103	0.000
H8	-2.336	0.469	0.000
H9	-1.509	-0.444	2.187
H10	-1.509	-0.444	-2.187
H11	2.859	1.393	0.893
H12	2.859	1.393	-0.893
H13	1.498	-0.758	-0.897
H14	1.498	-0.758	0.897
H15	-2.429	-1.703	1.309
H16	-2.429	-1.703	-1.309
H17	-0.650	-1.765	1.344
H18	-0.650	-1.765	-1.344

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5399	4.8744	4.8744	2.8309	4.4106	1.1047	5.1597	4.9904	4.9904	1.1025	1.1025	2.1928	2.1928	5.9358	5.9358	4.4865	4.4865
C2	1.5399		3.4557	3.4557	1.9314	3.0310	2.1801	3.9256	3.7696	3.7696	2.1950	2.1950	1.1009	1.1009	4.4732	4.4732	3.0531	3.0531
C3	4.8744	3.4557		2.5779	2.9058	1.5431	5.5131	2.1767	1.1011	3.5338	5.0405	5.4780	3.7362	3.0550	1.1064	2.8241	1.1038	2.8543
C4	4.8744	3.4557	2.5779		2.9058	1.5431	5.5131	2.1767	3.5338	1.1011	5.4780	5.0405	3.0550	3.7362	2.8241	1.1064	2.8543	1.1038
S5	2.8309	1.9314	2.9058	2.9058		1.9539	3.8291	2.4044	3.0418	3.0418	3.0161	3.0161	2.5043	2.5043	3.8894	3.8894	3.1750	3.1750
C6	4.4106	3.0310	1.5431	1.5431	1.9539		5.2083	1.1039	2.1971	2.1971	4.7228	4.7228	3.1580	3.1580	2.1837	2.1837	2.2016	2.2016
H7	1.1047	2.1801	5.5131	5.5131	3.8291	5.2083		6.0604	5.6877	5.6877	1.7864	1.7864	2.5404	2.5404	6.5351	6.5351	4.9325	4.9325
H8	5.1597	3.9256	2.1767	2.1767	2.4044	1.1039	6.0604		2.5099	2.5099	5.3516	5.3516	4.1242	4.1242	2.5379	2.5379	3.1045	3.1045
H9	4.9904	3.7696	1.1011	3.5338	3.0418	2.1971	5.6877	2.5099		4.3738	4.9117	5.6510	4.3185	3.2865	1.7899	3.8286	1.7870	3.8663
H10	4.9904	3.7696	3.5338	1.1011	3.0418	2.1971	5.6877	2.5099	4.3738		5.6510	4.9117	3.2865	4.3185	3.8286	1.7899	3.8663	1.7870
H11	1.1025	2.1950	5.0405	5.4780	3.0161	4.7228	1.7864	5.3516	4.9117	5.6510		1.7853	3.1117	2.5453	6.1422	6.5117	4.7420	5.2235
H12	1.1025	2.1950	5.4780	5.0405	3.0161	4.7228	1.7864	5.3516	5.6510	4.9117	1.7853		2.5453	3.1117	6.5117	6.1422	5.2235	4.7420
H13	2.1928	1.1009	3.7362	3.0550	2.5043	3.1580	2.5404	4.1242	4.3185	3.2865	3.1117	2.5453		1.7945	4.6028	4.0603	3.2632	2.4136
H14	2.1928	1.1009	3.0550	3.7362	2.5043	3.1580	2.5404	4.1242	3.2865	4.3185	2.5453	3.1117	1.7945		4.0603	4.6028	2.4136	3.2632
H15	5.9358	4.4732	1.1064	2.8241	3.8894	2.1837	6.5351	2.5379	1.7899	3.8286	6.1422	6.5117	4.6028	4.0603		2.6189	1.7809	3.1953
H16	5.9358	4.4732	2.8241	1.1064	3.8894	2.1837	6.5351	2.5379	3.8286	1.7899	6.5117	6.1422	4.0603	4.6028	2.6189		3.1953	1.7809
H17	4.4865	3.0531	1.1038	2.8543	3.1750	2.2016	4.9325	3.1045	1.7870	3.8663	4.7420	5.2235	3.2632	2.4136	1.7809	3.1953		2.6877
H18	4.4865	3.0531	2.8543	1.1038	3.1750	2.2016	4.9325	3.1045	3.8663	1.7870	5.2235	4.7420	2.4136	3.2632	3.1953	1.7809	2.6877

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	108.758	C1	C2	H13	111.181
C1	C2	H14	111.181	C2	C1	H7	109.949
C2	C1	H11	111.263	C2	C1	H12	111.263
C2	S5	C6	102.545	C3	C6	C4	113.300
C3	C6	S5	111.858	C3	C6	H8	109.521
C4	C6	S5	111.858	C4	C6	H8	109.521
S5	C2	H13	108.221	S5	C2	H14	108.221
S5	C6	H8	99.938	C6	C3	H9	111.290
C6	C3	H15	109.922	C6	C3	H17	111.489
C6	C4	H10	111.290	C6	C4	H16	109.922
C6	C4	H18	111.489	H7	C1	H11	108.062
H7	C1	H12	108.062	H9	C3	H15	108.353
H9	C3	H17	108.282	H10	C4	H16	108.353
H10	C4	H18	108.282	H11	C1	H12	108.124
H13	C2	H14	109.184	H15	C3	H17	107.368
H16	C4	H18	107.368

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.364
2	C	-0.410
3	C	-0.353
4	C	-0.353
5	S	0.121
6	C	-0.270
7	H	0.125
8	H	0.148
9	H	0.139
10	H	0.139
11	H	0.142
12	H	0.142
13	H	0.150
14	H	0.150
15	H	0.122
16	H	0.122
17	H	0.125
18	H	0.125

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

	x	y	z	Total
	0.032	-1.988	0.000	1.988
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.506	0.387	0.000
y	0.387	-49.721	0.000
z	0.000	0.000	-48.123

Traceless
	x	y	z
x	6.416	0.387	0.000
y	0.387	-4.406	0.000
z	0.000	0.000	-2.010

Polar
3z²-r²	-4.019
x²-y²	7.215
xy	0.387
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>	281.589
(<r²>)^1/2	16.781

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

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

States and conformations

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