CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-595.537770
Energy at 298.15K	-595.550330
Nuclear repulsion energy	312.065807

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3027	29.78
2	A	3044	3012	26.32
3	A	3031	2999	68.37
4	A	2978	2947	27.55
5	A	2976	2945	13.12
6	A	2975	2944	32.08
7	A	2967	2936	30.09
8	A	1478	1462	6.20
9	A	1474	1459	7.77
10	A	1470	1455	16.53
11	A	1452	1437	1.71
12	A	1381	1367	6.17
13	A	1377	1362	3.95
14	A	1263	1250	26.83
15	A	1258	1245	11.61
16	A	1151	1139	8.22
17	A	1072	1061	26.07
18	A	1028	1018	1.86
19	A	977	967	5.00
20	A	879	869	1.43
21	A	670	663	0.73
22	A	595	588	2.21
23	A	454	450	1.67
24	A	360	357	0.11
25	A	281	278	0.96
26	A	247	245	0.24
27	A	153	152	0.28
28	A	3057	3025	4.96
29	A	3054	3023	45.44
30	A	3025	2993	2.60
31	A	3019	2988	4.89
32	A	2962	2931	20.27
33	A	1464	1449	5.78
34	A	1460	1445	7.68
35	A	1450	1435	0.40
36	A	1362	1348	11.24
37	A	1296	1283	0.62
38	A	1239	1226	0.37
39	A	1109	1098	1.50
40	A	1022	1011	0.74
41	A	931	922	0.33
42	A	908	899	1.87
43	A	782	774	6.74
44	A	313	309	1.18
45	A	245	242	0.02
46	A	227	225	0.06
47	A	65	64	0.95
48	A	46	46	1.29

Unscaled Zero Point Vibrational Energy (zpe) 34541.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 34182.5 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 PBEPBE/6-311G*

A	B	C
0.15535	0.05111	0.04981

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.675	0.949	0.000
C2	1.481	-0.003	0.000
C3	-1.395	-1.158	1.273
C4	-1.395	-1.158	-1.273
S5	-0.069	0.986	0.000
C6	-1.395	-0.309	0.000
H7	3.618	0.379	0.000
H8	-2.299	0.326	0.000
H9	-1.428	-0.529	2.174
H10	-1.428	-0.529	-2.174
H11	2.672	1.596	0.890
H12	2.672	1.596	-0.890
H13	1.506	-0.647	-0.892
H14	1.506	-0.647	0.892
H15	-2.272	-1.828	1.288
H16	-2.272	-1.828	-1.288
H17	-0.499	-1.796	1.334
H18	-0.499	-1.796	-1.334

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5274	4.7569	4.7569	2.7444	4.2603	1.1013	5.0132	4.8730	4.8730	1.1006	1.1006	2.1706	2.1706	5.8172	5.8172	4.4034	4.4034
C2	1.5274		3.3505	3.3505	1.8383	2.8922	2.1709	3.7941	3.6692	3.6692	2.1840	2.1840	1.1010	1.1010	4.3667	4.3667	2.9856	2.9856
C3	4.7569	3.3505		2.5463	2.8241	1.5304	5.3956	2.1537	1.0993	3.5044	4.9272	5.3673	3.6561	2.9702	1.1033	2.7883	1.1016	2.8294
C4	4.7569	3.3505	2.5463		2.8241	1.5304	5.3956	2.1537	3.5044	1.0993	5.3673	4.9272	2.9702	3.6561	2.7883	1.1033	2.8294	1.1016
S5	2.7444	1.8383	2.8241	2.8241		1.8534	3.7363	2.3259	2.9781	2.9781	2.9457	2.9457	2.4381	2.4381	3.7983	3.7983	3.1149	3.1149
C6	4.2603	2.8922	1.5304	1.5304	1.8534		5.0599	1.1041	2.1856	2.1856	4.5787	4.5787	3.0542	3.0542	2.1757	2.1757	2.1894	2.1894
H7	1.1013	2.1709	5.3956	5.3956	3.7363	5.0599		5.9171	5.5686	5.5686	1.7800	1.7800	2.5119	2.5119	6.4197	6.4197	4.8434	4.8434
H8	5.0132	3.7941	2.1537	2.1537	2.3259	1.1041	5.9171		2.4934	2.4934	5.2077	5.2077	4.0276	4.0276	2.5091	2.5091	3.0852	3.0852
H9	4.8730	3.6692	1.0993	3.5044	2.9781	2.1856	5.5686	2.4934		4.3485	4.7935	5.5421	4.2456	3.2037	1.7846	3.7925	1.7814	3.8435
H10	4.8730	3.6692	3.5044	1.0993	2.9781	2.1856	5.5686	2.4934	4.3485		5.5421	4.7935	3.2037	4.2456	3.7925	1.7846	3.8435	1.7814
H11	1.1006	2.1840	4.9272	5.3673	2.9457	4.5787	1.7800	5.2077	4.7935	5.5421		1.7794	3.0938	2.5289	6.0270	6.3959	4.6652	5.1488
H12	1.1006	2.1840	5.3673	4.9272	2.9457	4.5787	1.7800	5.2077	5.5421	4.7935	1.7794		2.5289	3.0938	6.3959	6.0270	5.1488	4.6652
H13	2.1706	1.1010	3.6561	2.9702	2.4381	3.0542	2.5119	4.0276	4.2456	3.2037	3.0938	2.5289		1.7848	4.5184	3.9774	3.2087	2.3526
H14	2.1706	1.1010	2.9702	3.6561	2.4381	3.0542	2.5119	4.0276	3.2037	4.2456	2.5289	3.0938	1.7848		3.9774	4.5184	2.3526	3.2087
H15	5.8172	4.3667	1.1033	2.7883	3.7983	2.1757	6.4197	2.5091	1.7846	3.7925	6.0270	6.3959	4.5184	3.9774		2.5752	1.7732	3.1644
H16	5.8172	4.3667	2.7883	1.1033	3.7983	2.1757	6.4197	2.5091	3.7925	1.7846	6.3959	6.0270	3.9774	4.5184	2.5752		3.1644	1.7732
H17	4.4034	2.9856	1.1016	2.8294	3.1149	2.1894	4.8434	3.0852	1.7814	3.8435	4.6652	5.1488	3.2087	2.3526	1.7732	3.1644		2.6673
H18	4.4034	2.9856	2.8294	1.1016	3.1149	2.1894	4.8434	3.0852	3.8435	1.7814	5.1488	4.6652	2.3526	3.2087	3.1644	1.7732	2.6673

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	108.904	C1	C2	H13	110.292
C1	C2	H14	110.292	C2	C1	H7	110.293
C2	C1	H11	111.381	C2	C1	H12	111.381
C2	S5	C6	103.149	C3	C6	C4	112.592
C3	C6	S5	112.803	C3	C6	H8	108.587
C4	C6	S5	112.803	C4	C6	H8	108.587
S5	C2	H13	109.521	S5	C2	H14	109.521
S5	C6	H8	100.639	C6	C3	H9	111.383
C6	C3	H15	110.358	C6	C3	H17	111.541
C6	C4	H10	111.383	C6	C4	H16	110.358
C6	C4	H18	111.541	H7	C1	H11	107.879
H7	C1	H12	107.879	H9	C3	H15	108.244
H9	C3	H17	108.077	H10	C4	H16	108.244
H10	C4	H18	108.077	H11	C1	H12	107.882
H13	C2	H14	108.297	H15	C3	H17	107.072
H16	C4	H18	107.072

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.655
2	C	-0.575
3	C	-0.608
4	C	-0.608
5	S	0.123
6	C	-0.433
7	H	0.222
8	H	0.249
9	H	0.239
10	H	0.239
11	H	0.232
12	H	0.232
13	H	0.242
14	H	0.242
15	H	0.215
16	H	0.215
17	H	0.214
18	H	0.214

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

	x	y	z	Total
	0.149	-1.730	0.000	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.485	0.602	0.000
y	0.602	-50.189	0.000
z	0.000	0.000	-49.058

Traceless
	x	y	z
x	6.139	0.602	0.000
y	0.602	-3.917	0.000
z	0.000	0.000	-2.222

Polar
3z²-r²	-4.444
x²-y²	6.704
xy	0.602
xz	0.000
yz	0.000

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

	x	y	z
x	13.819	1.478	0.000
y	1.478	11.504	0.000
z	0.000	0.000	10.213

<r²> (average value of r²) Å²

<r²>	269.461
(<r²>)^1/2	16.415

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

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

States and conformations

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