CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-593.893796
Energy at 298.15K	-593.906444
Nuclear repulsion energy	317.267224

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 LSDA/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3025	12.55
2	A	3056	3018	11.04
3	A	3033	2995	41.35
4	A	2977	2941	4.18
5	A	2974	2937	22.59
6	A	2965	2929	30.36
7	A	2961	2925	10.64
8	A	1433	1415	11.49
9	A	1430	1412	6.53
10	A	1424	1406	22.98
11	A	1410	1392	0.69
12	A	1346	1329	17.82
13	A	1342	1326	4.62
14	A	1240	1224	15.45
15	A	1233	1218	12.25
16	A	1143	1129	4.66
17	A	1076	1063	18.54
18	A	1026	1013	14.33
19	A	980	968	5.23
20	A	904	893	0.78
21	A	699	691	0.30
22	A	625	618	1.11
23	A	457	451	2.08
24	A	360	355	0.11
25	A	288	284	1.13
26	A	253	250	0.40
27	A	163	161	0.30
28	A	3062	3024	5.48
29	A	3054	3017	14.73
30	A	3028	2991	0.08
31	A	3012	2974	6.26
32	A	2960	2923	13.15
33	A	1417	1400	7.47
34	A	1412	1395	9.27
35	A	1401	1384	0.44
36	A	1329	1313	22.24
37	A	1274	1259	0.07
38	A	1211	1196	0.65
39	A	1128	1114	0.54
40	A	1004	991	0.46
41	A	923	912	0.06
42	A	891	880	3.12
43	A	775	766	8.26
44	A	319	315	1.23
45	A	245	242	0.01
46	A	230	227	0.08
47	A	76	75	1.66
48	A	42	42	0.55

Unscaled Zero Point Vibrational Energy (zpe) 34324.6 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 33902.4 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 LSDA/6-311G**

A	B	C
0.15732	0.05364	0.05257

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.650	0.795	0.000
C2	1.420	-0.074	0.000
C3	-1.385	-1.080	1.251
C4	-1.385	-1.080	-1.251
S5	-0.040	0.992	0.000
C6	-1.385	-0.238	0.000
H7	3.564	0.181	0.000
H8	-2.279	0.411	0.000
H9	-1.409	-0.456	2.157
H10	-1.409	-0.456	-2.157
H11	2.678	1.445	0.889
H12	2.678	1.445	-0.889
H13	1.403	-0.721	-0.893
H14	1.403	-0.721	0.893
H15	-2.258	-1.753	1.265
H16	-2.258	-1.753	-1.265
H17	-0.485	-1.716	1.297
H18	-0.485	-1.716	-1.297

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5063	4.6224	4.6224	2.6971	4.1658	1.1007	4.9446	4.7640	4.7640	1.1013	1.1013	2.1567	2.1567	5.6739	5.6739	4.2214	4.2214
C2	1.5063		3.2323	3.2323	1.8075	2.8103	2.1586	3.7312	3.5781	3.5781	2.1628	2.1628	1.1030	1.1030	4.2372	4.2372	2.8301	2.8301
C3	4.6224	3.2323		2.5029	2.7689	1.5080	5.2581	2.1415	1.0997	3.4652	4.7968	5.2402	3.5363	2.8342	1.1031	2.7478	1.1032	2.7769
C4	4.6224	3.2323	2.5029		2.7689	1.5080	5.2581	2.1415	3.4652	1.0997	5.2402	4.7968	2.8342	3.5363	2.7478	1.1031	2.7769	1.1032
S5	2.6971	1.8075	2.7689	2.7689		1.8230	3.6934	2.3139	2.9366	2.9366	2.8946	2.8946	2.4109	2.4109	3.7495	3.7495	3.0352	3.0352
C6	4.1658	2.8103	1.5080	1.5080	1.8230		4.9667	1.1047	2.1682	2.1682	4.4865	4.4865	2.9676	2.9676	2.1584	2.1584	2.1625	2.1625
H7	1.1007	2.1586	5.2581	5.2581	3.6934	4.9667		5.8476	5.4577	5.4577	1.7810	1.7810	2.5058	2.5058	6.2643	6.2643	4.6557	4.6557
H8	4.9446	3.7312	2.1415	2.1415	2.3139	1.1047	5.8476		2.4823	2.4823	5.1411	5.1411	3.9547	3.9547	2.5067	2.5067	3.0698	3.0698
H9	4.7640	3.5781	1.0997	3.4652	2.9366	2.1682	5.4577	2.4823		4.3141	4.6818	5.4397	4.1574	3.0944	1.7889	3.7572	1.7831	3.7911
H10	4.7640	3.5781	3.4652	1.0997	2.9366	2.1682	5.4577	2.4823	4.3141		5.4397	4.6818	3.0944	4.1574	3.7572	1.7889	3.7911	1.7831
H11	1.1013	2.1628	4.7968	5.2402	2.8946	4.4865	1.7810	5.1411	4.6818	5.4397		1.7782	3.0804	2.5123	5.8935	6.2636	4.4898	4.9771
H12	1.1013	2.1628	5.2402	4.7968	2.8946	4.4865	1.7810	5.1411	5.4397	4.6818	1.7782		2.5123	3.0804	6.2636	5.8935	4.9771	4.4898
H13	2.1567	1.1030	3.5363	2.8342	2.4109	2.9676	2.5058	3.9547	4.1574	3.0944	3.0804	2.5123		1.7869	4.3744	3.8228	3.0588	2.1726
H14	2.1567	1.1030	2.8342	3.5363	2.4109	2.9676	2.5058	3.9547	3.0944	4.1574	2.5123	3.0804	1.7869		3.8228	4.3744	2.1726	3.0588
H15	5.6739	4.2372	1.1031	2.7478	3.7495	2.1584	6.2643	2.5067	1.7889	3.7572	5.8935	6.2636	4.3744	3.8228		2.5304	1.7740	3.1164
H16	5.6739	4.2372	2.7478	1.1031	3.7495	2.1584	6.2643	2.5067	3.7572	1.7889	6.2636	5.8935	3.8228	4.3744	2.5304		3.1164	1.7740
H17	4.2214	2.8301	1.1032	2.7769	3.0352	2.1625	4.6557	3.0698	1.7831	3.7911	4.4898	4.9771	3.0588	2.1726	1.7740	3.1164		2.5945
H18	4.2214	2.8301	2.7769	1.1032	3.0352	2.1625	4.6557	3.0698	3.7911	1.7831	4.9771	4.4898	2.1726	3.0588	3.1164	1.7740	2.5945

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	108.616	C1	C2	H13	110.541
C1	C2	H14	110.541	C2	C1	H7	110.831
C2	C1	H11	111.132	C2	C1	H12	111.132
C2	S5	C6	101.442	C3	C6	C4	112.176
C3	C6	S5	112.111	C3	C6	H8	109.127
C4	C6	S5	112.111	C4	C6	H8	109.127
S5	C2	H13	109.464	S5	C2	H14	109.464
S5	C6	H8	101.607	C6	C3	H9	111.536
C6	C3	H15	110.554	C6	C3	H17	110.872
C6	C4	H10	111.536	C6	C4	H16	110.554
C6	C4	H18	110.872	H7	C1	H11	107.963
H7	C1	H12	107.963	H9	C3	H15	108.602
H9	C3	H17	108.083	H10	C4	H16	108.602
H10	C4	H18	108.083	H11	C1	H12	107.674
H13	C2	H14	108.201	H15	C3	H17	107.040
H16	C4	H18	107.040

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.447
2	C	-0.484
3	C	-0.374
4	C	-0.374
5	S	0.136
6	C	-0.484
7	H	0.158
8	H	0.210
9	H	0.176
10	H	0.176
11	H	0.171
12	H	0.171
13	H	0.187
14	H	0.187
15	H	0.151
16	H	0.151
17	H	0.145
18	H	0.145

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

	x	y	z	Total
	0.042	-1.723	0.000	1.724
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.453	0.434	0.000
y	0.434	-50.235	0.000
z	0.000	0.000	-48.981

Traceless
	x	y	z
x	6.154	0.434	0.000
y	0.434	-4.017	0.000
z	0.000	0.000	-2.137

Polar
3z²-r²	-4.274
x²-y²	6.781
xy	0.434
xz	0.000
yz	0.000

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

	x	y	z
x	13.939	1.330	0.000
y	1.330	11.571	0.000
z	0.000	0.000	10.401

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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