CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.829394
Energy at 298.15K	-595.841836
Nuclear repulsion energy	308.784397

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3038	29.02
2	A	3024	3019	25.71
3	A	3014	3008	63.32
4	A	2974	2968	20.81
5	A	2971	2965	9.57
6	A	2961	2955	33.93
7	A	2954	2949	44.39
8	A	1445	1443	3.84
9	A	1440	1437	11.72
10	A	1438	1436	1.74
11	A	1423	1421	1.92
12	A	1361	1358	2.66
13	A	1352	1349	1.59
14	A	1234	1232	16.88
15	A	1234	1231	25.53
16	A	1135	1133	11.00
17	A	1051	1049	17.19
18	A	1007	1005	0.70
19	A	955	953	4.84
20	A	853	851	2.24
21	A	637	636	1.58
22	A	565	564	2.89
23	A	448	447	1.37
24	A	360	360	0.11
25	A	276	276	0.89
26	A	242	241	0.15
27	A	148	148	0.27
28	A	3042	3036	3.03
29	A	3039	3033	47.53
30	A	3016	3010	2.05
31	A	3007	3001	0.32
32	A	2949	2943	19.97
33	A	1430	1427	0.16
34	A	1427	1424	8.80
35	A	1422	1420	0.77
36	A	1341	1339	7.36
37	A	1283	1281	1.37
38	A	1220	1218	0.04
39	A	1085	1083	1.63
40	A	999	997	0.14
41	A	918	916	0.61
42	A	898	896	0.34
43	A	767	765	2.71
44	A	308	307	1.21
45	A	230	229	0.02
46	A	212	212	0.00
47	A	61	61	0.92
48	A	52	52	0.96

Unscaled Zero Point Vibrational Energy (zpe) 34124.7 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 34059.9 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/aug-cc-pVDZ

A	B	C
0.15259	0.04978	0.04858

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.711	0.960	0.000
C2	1.507	0.001	0.000
C3	-1.415	-1.173	1.284
C4	-1.415	-1.173	-1.284
S5	-0.070	0.999	0.000
C6	-1.415	-0.318	0.000
H7	3.653	0.379	0.000
H8	-2.320	0.318	0.000
H9	-1.446	-0.538	2.186
H10	-1.446	-0.538	-2.186
H11	2.708	1.608	0.895
H12	2.708	1.608	-0.895
H13	1.529	-0.642	-0.897
H14	1.529	-0.642	0.897
H15	-2.299	-1.840	1.294
H16	-2.299	-1.840	-1.294
H17	-0.517	-1.815	1.341
H18	-0.517	-1.815	-1.341

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5392	4.8189	4.8189	2.7820	4.3197	1.1062	5.0724	4.9303	4.9303	1.1051	1.1051	2.1840	2.1840	5.8838	5.8838	4.4631	4.4631
C2	1.5392		3.4007	3.4007	1.8665	2.9394	2.1787	3.8405	3.7137	3.7137	2.1961	2.1961	1.1042	1.1042	4.4219	4.4219	3.0320	3.0320
C3	4.8189	3.4007		2.5674	2.8587	1.5421	5.4533	2.1659	1.1034	3.5270	4.9876	5.4289	3.7016	3.0159	1.1077	2.8060	1.1055	2.8473
C4	4.8189	3.4007	2.5674		2.8587	1.5421	5.4533	2.1659	3.5270	1.1034	5.4289	4.9876	3.0159	3.7016	2.8060	1.1077	2.8473	1.1055
S5	2.7820	1.8665	2.8587	2.8587		1.8822	3.7745	2.3506	3.0053	3.0053	2.9814	2.9814	2.4606	2.4606	3.8344	3.8344	3.1488	3.1488
C6	4.3197	2.9394	1.5421	1.5421	1.8822		5.1155	1.1069	2.1968	2.1968	4.6374	4.6374	3.0942	3.0942	2.1847	2.1847	2.2010	2.2010
H7	1.1062	2.1787	5.4533	5.4533	3.7745	5.1155		5.9735	5.6233	5.6233	1.7901	1.7901	2.5219	2.5219	6.4827	6.4827	4.8988	4.8988
H8	5.0724	3.8405	2.1659	2.1659	2.3506	1.1069	5.9735		2.5046	2.5046	5.2671	5.2671	4.0672	4.0672	2.5170	2.5170	3.0986	3.0986
H9	4.9303	3.7137	1.1034	3.5270	3.0053	2.1968	5.6233	2.5046		4.3711	4.8502	5.5992	4.2855	3.2439	1.7935	3.8122	1.7914	3.8640
H10	4.9303	3.7137	3.5270	1.1034	3.0053	2.1968	5.6233	2.5046	4.3711		5.5992	4.8502	3.2439	4.2855	3.8122	1.7935	3.8640	1.7914
H11	1.1051	2.1961	4.9876	5.4289	2.9814	4.6374	1.7901	5.2671	4.8502	5.5992		1.7904	3.1087	2.5400	6.0919	6.4612	4.7233	5.2068
H12	1.1051	2.1961	5.4289	4.9876	2.9814	4.6374	1.7901	5.2671	5.5992	4.8502	1.7904		2.5400	3.1087	6.4612	6.0919	5.2068	4.7233
H13	2.1840	1.1042	3.7016	3.0159	2.4606	3.0942	2.5219	4.0672	4.2855	3.2439	3.1087	2.5400		1.7941	4.5704	4.0304	3.2508	2.3993
H14	2.1840	1.1042	3.0159	3.7016	2.4606	3.0942	2.5219	4.0672	3.2439	4.2855	2.5400	3.1087	1.7941		4.0304	4.5704	2.3993	3.2508
H15	5.8838	4.4219	1.1077	2.8060	3.8344	2.1847	6.4827	2.5170	1.7935	3.8122	6.0919	6.4612	4.5704	4.0304		2.5889	1.7829	3.1814
H16	5.8838	4.4219	2.8060	1.1077	3.8344	2.1847	6.4827	2.5170	3.8122	1.7935	6.4612	6.0919	4.0304	4.5704	2.5889		3.1814	1.7829
H17	4.4631	3.0320	1.1055	2.8473	3.1488	2.2010	4.8988	3.0986	1.7914	3.8640	4.7233	5.2068	3.2508	2.3993	1.7829	3.1814		2.6815
H18	4.4631	3.0320	2.8473	1.1055	3.1488	2.2010	4.8988	3.0986	3.8640	1.7914	5.2068	4.7233	2.3993	3.2508	3.1814	1.7829	2.6815

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	109.174	C1	C2	H13	110.344
C1	C2	H14	110.344	C2	C1	H7	109.814
C2	C1	H11	111.245	C2	C1	H12	111.245
C2	S5	C6	103.278	C3	C6	C4	112.703
C3	C6	S5	112.816	C3	C6	H8	108.587
C4	C6	S5	112.816	C4	C6	H8	108.587
S5	C2	H13	109.146	S5	C2	H14	109.146
S5	C6	H8	100.470	C6	C3	H9	111.193
C6	C3	H15	109.991	C6	C3	H17	111.398
C6	C4	H10	111.193	C6	C4	H16	109.991
C6	C4	H18	111.398	H7	C1	H11	108.107
H7	C1	H12	108.107	H9	C3	H15	108.413
H9	C3	H17	108.385	H10	C4	H16	108.413
H10	C4	H18	108.385	H11	C1	H12	108.212
H13	C2	H14	108.662	H15	C3	H17	107.330
H16	C4	H18	107.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.011
2	C	0.844
3	C	1.295
4	C	1.295
5	S	0.076
6	C	0.208
7	H	-0.349
8	H	-0.649
9	H	-0.356
10	H	-0.356
11	H	-0.325
12	H	-0.325
13	H	-0.462
14	H	-0.462
15	H	-0.378
16	H	-0.378
17	H	-0.345
18	H	-0.345

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

	x	y	z	Total
	0.120	-1.639	0.000	1.643
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.365	0.491	0.000
y	0.491	-50.807	0.000
z	0.000	0.000	-49.657

Traceless
	x	y	z
x	5.867	0.491	0.000
y	0.491	-3.796	0.000
z	0.000	0.000	-2.070

Polar
3z²-r²	-4.141
x²-y²	6.442
xy	0.491
xz	0.000
yz	0.000

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

	x	y	z
x	15.794	1.660	0.000
y	1.660	13.259	0.000
z	0.000	0.000	12.440

<r²> (average value of r²) Å²

<r²>	275.628
(<r²>)^1/2	16.602

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

using model chemistry: BLYP/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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