CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-595.972496
Energy at 298.15K	-595.985242
Nuclear repulsion energy	312.157558

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3012	27.28
2	A	3119	2997	24.96
3	A	3108	2986	62.63
4	A	3058	2938	24.24
5	A	3053	2933	7.76
6	A	3049	2929	27.61
7	A	3043	2923	28.71
8	A	1522	1463	3.60
9	A	1519	1460	5.17
10	A	1515	1456	8.73
11	A	1504	1445	2.41
12	A	1433	1377	2.31
13	A	1426	1370	1.11
14	A	1307	1256	29.40
15	A	1302	1251	16.30
16	A	1191	1144	7.85
17	A	1103	1060	22.65
18	A	1056	1015	0.50
19	A	996	957	3.67
20	A	895	860	1.25
21	A	687	660	0.94
22	A	608	584	2.46
23	A	465	447	1.61
24	A	371	357	0.10
25	A	289	278	1.00
26	A	256	246	0.18
27	A	160	154	0.21
28	A	3133	3010	1.86
29	A	3131	3008	46.24
30	A	3105	2983	5.22
31	A	3100	2978	0.67
32	A	3038	2919	16.53
33	A	1508	1449	2.43
34	A	1505	1446	5.18
35	A	1499	1440	0.45
36	A	1414	1359	5.32
37	A	1343	1290	1.28
38	A	1277	1227	0.12
39	A	1132	1088	1.40
40	A	1050	1009	0.08
41	A	959	922	0.15
42	A	938	901	1.17
43	A	801	769	3.91
44	A	322	310	1.61
45	A	249	239	0.04
46	A	235	226	0.03
47	A	72	69	1.21
48	A	52	50	0.85

Unscaled Zero Point Vibrational Energy (zpe) 35514.4 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34122.2 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/6-31G**

A	B	C
0.15564	0.05096	0.04969

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.743	0.757	0.000
C2	1.480	-0.104	0.000
C3	-1.477	-1.059	1.273
C4	-1.477	-1.059	-1.273
S5	0.000	0.989	0.000
C6	-1.415	-0.208	0.000
H7	3.633	0.120	0.000
H8	-2.270	0.479	0.000
H9	-1.468	-0.433	2.169
H10	-1.468	-0.433	-2.169
H11	2.785	1.399	0.886
H12	2.785	1.399	-0.886
H13	1.461	-0.746	-0.886
H14	1.461	-0.746	0.886
H15	-2.392	-1.661	1.280
H16	-2.392	-1.661	-1.280
H17	-0.631	-1.751	1.332
H18	-0.631	-1.751	-1.332

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5292	4.7667	4.7667	2.7527	4.2684	1.0949	5.0202	4.8841	4.8841	1.0942	1.0942	2.1652	2.1652	5.8190	5.8190	4.4102	4.4102
C2	1.5292		3.3569	3.3569	1.8394	2.8962	2.1652	3.7942	3.6744	3.6744	2.1787	2.1787	1.0943	1.0943	4.3653	4.3653	2.9901	2.9901
C3	4.7667	3.3569		2.5451	2.8268	1.5317	5.3960	2.1477	1.0929	3.4976	4.9344	5.3717	3.6589	2.9794	1.0966	2.7778	1.0951	2.8248
C4	4.7667	3.3569	2.5451		2.8268	1.5317	5.3960	2.1477	3.4976	1.0929	5.3717	4.9344	2.9794	3.6589	2.7778	1.0966	2.8248	1.0951
S5	2.7527	1.8394	2.8268	2.8268		1.8531	3.7356	2.3260	2.9799	2.9799	2.9509	2.9509	2.4349	2.4349	3.7927	3.7927	3.1113	3.1113
C6	4.2684	2.8962	1.5317	1.5317	1.8531		5.0585	1.0969	2.1809	2.1809	4.5830	4.5830	3.0569	3.0569	2.1692	2.1692	2.1841	2.1841
H7	1.0949	2.1652	5.3960	5.3960	3.7356	5.0585		5.9136	5.5707	5.5707	1.7719	1.7719	2.5004	2.5004	6.4123	6.4123	4.8431	4.8431
H8	5.0202	3.7942	2.1477	2.1477	2.3260	1.0969	5.9136		2.4853	2.4853	5.2131	5.2131	4.0254	4.0254	2.4971	2.4971	3.0718	3.0718
H9	4.8841	3.6744	1.0929	3.4976	2.9799	2.1809	5.5707	2.4853		4.3373	4.8053	5.5473	4.2439	3.2132	1.7758	3.7755	1.7719	3.8333
H10	4.8841	3.6744	3.4976	1.0929	2.9799	2.1809	5.5707	2.4853	4.3373		5.5473	4.8053	3.2132	4.2439	3.7755	1.7758	3.8333	1.7719
H11	1.0942	2.1787	4.9344	5.3717	2.9509	4.5830	1.7719	5.2131	4.8053	5.5473		1.7711	3.0807	2.5204	6.0270	6.3920	4.6678	5.1485
H12	1.0942	2.1787	5.3717	4.9344	2.9509	4.5830	1.7719	5.2131	5.5473	4.8053	1.7711		2.5204	3.0807	6.3920	6.0270	5.1485	4.6678
H13	2.1652	1.0943	3.6589	2.9794	2.4349	3.0569	2.5004	4.0254	4.2439	3.2132	3.0807	2.5204		1.7721	4.5143	3.9803	3.2104	2.3633
H14	2.1652	1.0943	2.9794	3.6589	2.4349	3.0569	2.5004	4.0254	3.2132	4.2439	2.5204	3.0807	1.7721		3.9803	4.5143	2.3633	3.2104
H15	5.8190	4.3653	1.0966	2.7778	3.7927	2.1692	6.4123	2.4971	1.7758	3.7755	6.0270	6.3920	4.5143	3.9803		2.5593	1.7648	3.1517
H16	5.8190	4.3653	2.7778	1.0966	3.7927	2.1692	6.4123	2.4971	3.7755	1.7758	6.3920	6.0270	3.9803	4.5143	2.5593		3.1517	1.7648
H17	4.4102	2.9901	1.0951	2.8248	3.1113	2.1841	4.8431	3.0718	1.7719	3.8333	4.6678	5.1485	3.2104	2.3633	1.7648	3.1517		2.6641
H18	4.4102	2.9901	2.8248	1.0951	3.1113	2.1841	4.8431	3.0718	3.8333	1.7719	5.1485	4.6678	2.3633	3.2104	3.1517	1.7648	2.6641

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	109.260	C1	C2	H13	110.144
C1	C2	H14	110.144	C2	C1	H7	110.098
C2	C1	H11	111.216	C2	C1	H12	111.216
C2	S5	C6	103.319	C3	C6	C4	112.360
C3	C6	S5	112.914	C3	C6	H8	108.449
C4	C6	S5	112.914	C4	C6	H8	108.449
S5	C2	H13	109.567	S5	C2	H14	109.567
S5	C6	H8	100.961	C6	C3	H9	111.293
C6	C3	H15	110.142	C6	C3	H17	111.419
C6	C4	H10	111.293	C6	C4	H16	110.142
C6	C4	H18	111.419	H7	C1	H11	108.070
H7	C1	H12	108.070	H9	C3	H15	108.406
H9	C3	H17	108.166	H10	C4	H16	108.406
H10	C4	H18	108.166	H11	C1	H12	108.051
H13	C2	H14	108.142	H15	C3	H17	107.272
H16	C4	H18	107.272

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	C	-0.319
3	C	-0.303
4	C	-0.303
5	S	0.064
6	C	-0.213
7	H	0.109
8	H	0.129
9	H	0.120
10	H	0.120
11	H	0.124
12	H	0.124
13	H	0.128
14	H	0.128
15	H	0.104
16	H	0.104
17	H	0.106
18	H	0.106

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

	x	y	z	Total
	0.041	-1.706	0.000	1.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.653	0.189	0.000
y	0.189	-49.051	0.000
z	0.000	0.000	-47.861

Traceless
	x	y	z
x	5.803	0.189	0.000
y	0.189	-3.794	0.000
z	0.000	0.000	-2.009

Polar
3z²-r²	-4.018
x²-y²	6.398
xy	0.189
xz	0.000
yz	0.000

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

	x	y	z
x	12.811	1.114	0.000
y	1.114	10.030	0.000
z	0.000	0.000	9.250

<r²> (average value of r²) Å²

<r²>	269.146
(<r²>)^1/2	16.406

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

using model chemistry: B3LYP/6-31G**

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/6-31G**

States and conformations

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