CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-45.640050
Energy at 298.15K	-45.652668
Nuclear repulsion energy	138.630863

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3008	47.12
2	A	3086	2992	39.83
3	A	3076	2982	88.06
4	A	3032	2940	23.72
5	A	3027	2935	13.41
6	A	3019	2927	44.69
7	A	3013	2920	45.51
8	A	1519	1472	4.57
9	A	1514	1468	4.90
10	A	1511	1464	12.39
11	A	1500	1454	2.01
12	A	1425	1382	3.42
13	A	1418	1375	2.14
14	A	1296	1256	35.50
15	A	1295	1255	11.83
16	A	1177	1141	9.33
17	A	1091	1057	22.47
18	A	1044	1012	0.31
19	A	978	948	3.56
20	A	882	855	1.65
21	A	683	662	1.27
22	A	603	584	2.74
23	A	455	441	1.14
24	A	362	351	0.11
25	A	282	273	0.77
26	A	247	239	0.18
27	A	155	151	0.22
28	A	3104	3009	27.68
29	A	3100	3005	49.09
30	A	3077	2982	6.60
31	A	3067	2973	0.02
32	A	3007	2915	23.81
33	A	1505	1459	2.92
34	A	1502	1456	7.78
35	A	1494	1448	0.77
36	A	1407	1364	6.75
37	A	1332	1291	0.96
38	A	1266	1228	0.00
39	A	1116	1082	1.35
40	A	1037	1005	0.30
41	A	945	916	0.47
42	A	925	897	0.73
43	A	790	766	3.42
44	A	314	304	1.50
45	A	241	234	0.05
46	A	223	216	0.02
47	A	69	67	0.92
48	A	47	45	1.17

Unscaled Zero Point Vibrational Energy (zpe) 35178.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34101.8 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/CEP-121G*

A	B	C
0.15406	0.05025	0.04894

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.756	0.933	0.000
C2	1.487	0.059	0.000
C3	-1.500	-0.888	1.282
C4	-1.500	-0.888	-1.282
S5	0.000	1.164	0.000
C6	-1.432	-0.031	0.000
H7	3.651	0.296	0.000
H8	-2.285	0.662	0.000
H9	-1.479	-0.260	2.180
H10	-1.479	-0.260	-2.180
H11	2.796	1.576	0.888
H12	2.796	1.576	-0.888
H13	1.470	-0.582	-0.889
H14	1.470	-0.582	0.889
H15	-2.428	-1.479	1.293
H16	-2.428	-1.479	-1.293
H17	-0.662	-1.594	1.338
H18	-0.662	-1.594	-1.338

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5413	4.8037	4.8037	2.7658	4.2981	1.0982	5.0489	4.9109	4.9109	1.0968	1.0968	2.1774	2.1774	5.8619	5.8619	4.4568	4.4568
C2	1.5413		3.3854	3.3854	1.8523	2.9205	2.1774	3.8202	3.6948	3.6948	2.1915	2.1915	1.0965	1.0965	4.3999	4.3999	3.0235	3.0235
C3	4.8037	3.3854		2.5636	2.8465	1.5433	5.4389	2.1593	1.0958	3.5181	4.9678	5.4066	3.6919	3.0117	1.0999	2.8001	1.0976	2.8402
C4	4.8037	3.3854	2.5636		2.8465	1.5433	5.4389	2.1593	3.5181	1.0958	5.4066	4.9678	3.0117	3.6919	2.8001	1.0999	2.8402	1.0976
S5	2.7658	1.8523	2.8465	2.8465		1.8652	3.7527	2.3398	2.9948	2.9948	2.9622	2.9622	2.4497	2.4497	3.8145	3.8145	3.1362	3.1362
C6	4.2981	2.9205	1.5433	1.5433	1.8652		5.0941	1.0992	2.1924	2.1924	4.6095	4.6095	3.0855	3.0855	2.1818	2.1818	2.1974	2.1974
H7	1.0982	2.1774	5.4389	5.4389	3.7527	5.0941		5.9479	5.6022	5.6022	1.7766	1.7766	2.5139	2.5139	6.4634	6.4634	4.8959	4.8959
H8	5.0489	3.8202	2.1593	2.1593	2.3398	1.0992	5.9479		2.5006	2.5006	5.2384	5.2384	4.0552	4.0552	2.5058	2.5058	3.0853	3.0853
H9	4.9109	3.6948	1.0958	3.5181	2.9948	2.1924	5.6022	2.5006		4.3598	4.8288	5.5731	4.2689	3.2356	1.7805	3.8010	1.7764	3.8503
H10	4.9109	3.6948	3.5181	1.0958	2.9948	2.1924	5.6022	2.5006	4.3598		5.5731	4.8288	3.2356	4.2689	3.8010	1.7805	3.8503	1.7764
H11	1.0968	2.1915	4.9678	5.4066	2.9622	4.6095	1.7766	5.2384	4.8288	5.5731		1.7759	3.0939	2.5326	6.0646	6.4321	4.7125	5.1924
H12	1.0968	2.1915	5.4066	4.9678	2.9622	4.6095	1.7766	5.2384	5.5731	4.8288	1.7759		2.5326	3.0939	6.4321	6.0646	5.1924	4.7125
H13	2.1774	1.0965	3.6919	3.0117	2.4497	3.0855	2.5139	4.0552	4.2689	3.2356	3.0939	2.5326		1.7786	4.5563	4.0199	3.2454	2.4025
H14	2.1774	1.0965	3.0117	3.6919	2.4497	3.0855	2.5139	4.0552	3.2356	4.2689	2.5326	3.0939	1.7786		4.0199	4.5563	2.4025	3.2454
H15	5.8619	4.3999	1.0999	2.8001	3.8145	2.1818	6.4634	2.5058	1.7805	3.8010	6.0646	6.4321	4.5563	4.0199		2.5866	1.7698	3.1711
H16	5.8619	4.3999	2.8001	1.0999	3.8145	2.1818	6.4634	2.5058	3.8010	1.7805	6.4321	6.0646	4.0199	4.5563	2.5866		3.1711	1.7698
H17	4.4568	3.0235	1.0976	2.8402	3.1362	2.1974	4.8959	3.0853	1.7764	3.8503	4.7125	5.1924	3.2454	2.4025	1.7698	3.1711		2.6766
H18	4.4568	3.0235	2.8402	1.0976	3.1362	2.1974	4.8959	3.0853	3.8503	1.7764	5.1924	4.7125	2.4025	3.2454	3.1711	1.7698	2.6766

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	108.830	C1	C2	H13	110.125
C1	C2	H14	110.125	C2	C1	H7	110.025
C2	C1	H11	111.224	C2	C1	H12	111.224
C2	S5	C6	103.555	C3	C6	C4	112.306
C3	C6	S5	112.913	C3	C6	H8	108.429
C4	C6	S5	112.913	C4	C6	H8	108.429
S5	C2	H13	109.675	S5	C2	H14	109.675
S5	C6	H8	101.070	C6	C3	H9	111.219
C6	C3	H15	110.134	C6	C3	H17	111.507
C6	C4	H10	111.219	C6	C4	H16	110.134
C6	C4	H18	111.507	H7	C1	H11	108.071
H7	C1	H12	108.071	H9	C3	H15	108.376
H9	C3	H17	108.172	H10	C4	H16	108.376
H10	C4	H18	108.172	H11	C1	H12	108.108
H13	C2	H14	108.401	H15	C3	H17	107.294
H16	C4	H18	107.294

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	C	-0.330
3	C	-0.539
4	C	-0.539
5	S	-0.003
6	C	-0.090
7	H	0.168
8	H	0.181
9	H	0.183
10	H	0.183
11	H	0.175
12	H	0.175
13	H	0.172
14	H	0.172
15	H	0.159
16	H	0.159
17	H	0.159
18	H	0.159

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

	x	y	z	Total
	0.010	-1.624	0.000	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.605	-0.051	0.000
y	-0.051	-49.603	0.000
z	0.000	0.000	-47.978

Traceless
	x	y	z
x	6.186	-0.051	0.000
y	-0.051	-4.311	0.000
z	0.000	0.000	-1.874

Polar
3z²-r²	-3.749
x²-y²	6.998
xy	-0.051
xz	0.000
yz	0.000

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

	x	y	z
x	14.221	1.187	0.000
y	1.187	11.277	0.000
z	0.000	0.000	10.507

<r²> (average value of r²) Å²

<r²>	216.605
(<r²>)^1/2	14.718

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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

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