CCCBDB calculation results Page

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

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-587.032151
Energy at 298.15K	-587.044527
Nuclear repulsion energy	314.928663

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3469	3106	0.20
2	A	3467	3105	0.03
3	A	3466	3104	0.18
4	A	3464	3102	0.01
5	A	3458	3097	0.39
6	A	3455	3094	0.27
7	A	3384	3030	3.81
8	A	3345	2995	0.39
9	A	3297	2952	1.36
10	A	3292	2948	1.01
11	A	3290	2947	1.02
12	A	3281	2938	3.17
13	A	1657	1484	7.58
14	A	1651	1479	2.30
15	A	1645	1473	1.34
16	A	1642	1471	10.61
17	A	1642	1470	11.03
18	A	1634	1463	0.37
19	A	1634	1463	1.26
20	A	1532	1372	4.43
21	A	1530	1370	2.53
22	A	1515	1356	7.72
23	A	1429	1280	2.28
24	A	1400	1254	10.53
25	A	1388	1243	21.23
26	A	1344	1204	0.70
27	A	1267	1135	7.61
28	A	1206	1080	5.30
29	A	1174	1051	18.30
30	A	1129	1011	9.62
31	A	1117	1000	0.72
32	A	1091	977	3.38
33	A	1024	917	0.05
34	A	996	892	4.41
35	A	977	875	1.57
36	A	843	755	6.62
37	A	813	728	2.32
38	A	722	647	0.31
39	A	490	439	3.29
40	A	369	331	0.03
41	A	318	285	0.75
42	A	301	269	0.74
43	A	232	208	0.07
44	A	223	199	0.12
45	A	212	190	0.03
46	A	181	162	0.07
47	A	86	77	0.76
48	A	40	36	0.05

Unscaled Zero Point Vibrational Energy (zpe) 38559.8 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 34530.3 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/STO-3G

A	B	C
0.15035	0.05323	0.05256

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.753	-0.003	-0.380
C2	1.238	0.087	-0.619
C3	-1.701	-1.241	-0.533
C4	-1.696	1.290	-0.383
S5	0.368	-0.066	0.968
C6	-1.349	-0.024	0.349
H7	3.298	0.098	-1.331
H8	-1.966	-0.077	1.266
H9	-1.511	-2.181	0.006
H10	-1.479	2.161	0.252
H11	3.020	-0.970	0.072
H12	3.089	0.797	0.297
H13	1.002	1.050	-1.107
H14	0.928	-0.716	-1.314
H15	-2.764	-1.207	-0.819
H16	-2.764	1.305	-0.649
H17	-1.101	-1.239	-1.455
H18	-1.112	1.380	-1.312

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5364	4.6256	4.6325	2.7399	4.1666	1.1008	4.9988	4.8039	4.7947	1.1007	1.1007	2.1690	2.1700	5.6640	5.6762	4.1872	4.2095
C2	1.5364		3.2263	3.1792	1.8158	2.7645	2.1795	3.7213	3.6183	3.5272	2.1845	2.1840	1.1058	1.1058	4.2108	4.1833	2.8151	2.7705
C3	4.6256	3.2263		2.5350	2.8136	1.5436	5.2363	2.1589	1.1003	3.4985	4.7680	5.2715	3.5898	2.7929	1.1012	2.7608	1.1007	2.7973
C4	4.6325	3.1792	2.5350		2.8148	1.5434	5.2202	2.1593	3.4977	1.1003	5.2494	4.8576	2.8029	3.4312	2.7506	1.1012	2.8099	1.1003
S5	2.7399	1.8158	2.8136	2.8148		1.8262	3.7274	2.3538	2.9891	2.9802	2.9420	2.9319	2.4397	2.4376	3.7826	3.7822	3.0666	3.0789
C6	4.1666	2.7645	1.5436	1.5434	1.8262		4.9429	1.1067	2.1907	2.1909	4.4797	4.5138	2.9668	2.9037	2.1832	2.1825	2.1893	2.1879
H7	1.1008	2.1795	5.2363	5.2202	3.7274	4.9429		5.8726	5.4869	5.4385	1.7849	1.7845	2.4958	2.5051	6.2217	6.2182	4.5984	4.5924
H8	4.9988	3.7213	2.1589	2.1593	2.3538	1.1067	5.8726		2.4949	2.5049	5.2053	5.2211	3.9640	3.9298	2.5023	2.4928	3.0829	3.0823
H9	4.8039	3.6183	1.1003	3.4977	2.9891	2.1907	5.4869	2.4949		4.3496	4.6912	5.4880	4.2424	3.1367	1.7886	3.7617	1.7862	3.8185
H10	4.7947	3.5272	3.4985	1.1003	2.9802	2.1909	5.4385	2.5049	4.3496		5.4846	4.7669	3.0387	4.0649	3.7610	1.7886	3.8233	1.7864
H11	1.1007	2.1845	4.7680	5.2494	2.9420	4.4797	1.7849	5.2053	4.6912	5.4846		1.7832	3.0900	2.5221	5.8576	6.2575	4.4030	4.9515
H12	1.1007	2.1840	5.2715	4.8576	2.9319	4.5138	1.7845	5.2211	5.4880	4.7669	1.7832		2.5281	3.0906	6.2866	5.9506	4.9766	4.5361
H13	2.1690	1.1058	3.5898	2.8029	2.4397	2.9668	2.4958	3.9640	4.2424	3.0387	3.0900	2.5281		1.7801	4.4003	3.8021	3.1277	2.1492
H14	2.1700	1.1058	2.7929	3.4312	2.4376	2.9037	2.5051	3.9298	3.1367	4.0649	2.5221	3.0906	1.7801		3.7577	4.2612	2.1000	2.9253
H15	5.6640	4.2108	1.1012	2.7506	3.7826	2.1832	6.2217	2.5023	1.7886	3.7610	5.8576	6.2866	4.4003	3.7577		2.5174	1.7813	3.1093
H16	5.6762	4.1833	2.7608	1.1012	3.7822	2.1825	6.2182	2.4928	3.7617	1.7886	6.2575	5.9506	3.8021	4.2612	2.5174		3.1441	1.7816
H17	4.1872	2.8151	1.1007	2.8099	3.0666	2.1893	4.5984	3.0829	1.7862	3.8233	4.4030	4.9766	3.1277	2.1000	1.7813	3.1441		2.6231
H18	4.2095	2.7705	2.7973	1.1003	3.0789	2.1879	4.5924	3.0823	3.8185	1.7864	4.9515	4.5361	2.1492	2.9253	3.1093	1.7816	2.6231

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	109.358	C1	C2	H13	109.271
C1	C2	H14	109.346	C2	C1	H7	110.380
C2	C1	H11	110.786	C2	C1	H12	110.739
C2	S5	C6	98.765	C3	C6	C4	110.407
C3	C6	S5	112.956	C3	C6	H8	107.960
C4	C6	S5	113.039	C4	C6	H8	108.003
S5	C2	H13	110.892	S5	C2	H14	110.734
S5	C6	H8	104.043	C6	C3	H9	110.796
C6	C3	H15	110.149	C6	C3	H17	110.657
C6	C4	H10	110.820	C6	C4	H16	110.107
C6	C4	H18	110.584	H7	C1	H11	108.349
H7	C1	H12	108.303	H9	C3	H15	108.669
H9	C3	H17	108.496	H10	C4	H16	108.673
H10	C4	H18	108.534	H11	C1	H12	108.197
H13	C2	H14	107.198	H15	C3	H17	107.995
H16	C4	H18	108.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	C	-0.250
3	C	-0.277
4	C	-0.278
5	S	0.119
6	C	-0.150
7	H	0.095
8	H	0.096
9	H	0.095
10	H	0.095
11	H	0.096
12	H	0.096
13	H	0.090
14	H	0.090
15	H	0.092
16	H	0.093
17	H	0.089
18	H	0.090

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

	x	y	z	Total
	-0.336	0.076	-0.883	0.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.968	0.103	-1.073
y	0.103	-43.042	0.002
z	-1.073	0.002	-43.282

Traceless
	x	y	z
x	2.194	0.103	-1.073
y	0.103	-0.916	0.002
z	-1.073	0.002	-1.278

Polar
3z²-r²	-2.555
x²-y²	2.074
xy	0.103
xz	-1.073
yz	0.002

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

	x	y	z
x	6.623	0.043	-0.220
y	0.043	4.127	-0.068
z	-0.220	-0.068	4.728

<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/STO-3G

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/STO-3G

States and conformations

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