CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-593.946424
Energy at 298.15K	-593.959599
Nuclear repulsion energy	314.461386

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2950	50.61
2	A	3222	2934	49.33
3	A	3217	2928	71.15
4	A	3193	2907	14.05
5	A	3178	2893	2.80
6	A	3163	2879	41.85
7	A	3160	2877	44.69
8	A	1626	1480	5.31
9	A	1620	1475	1.08
10	A	1619	1474	12.70
11	A	1611	1467	1.12
12	A	1545	1407	2.15
13	A	1535	1398	0.90
14	A	1420	1293	32.54
15	A	1418	1291	13.93
16	A	1287	1172	7.12
17	A	1188	1082	17.54
18	A	1134	1033	0.15
19	A	1052	958	2.46
20	A	956	871	1.30
21	A	753	685	2.08
22	A	661	602	2.82
23	A	499	454	1.12
24	A	396	361	0.11
25	A	309	281	0.81
26	A	271	246	0.03
27	A	169	154	0.26
28	A	3248	2957	29.51
29	A	3235	2945	38.60
30	A	3221	2932	0.75
31	A	3205	2918	0.84
32	A	3154	2871	20.26
33	A	1611	1467	0.40
34	A	1609	1464	8.35
35	A	1603	1459	0.84
36	A	1527	1390	5.28
37	A	1454	1324	0.35
38	A	1377	1254	0.00
39	A	1205	1097	1.06
40	A	1131	1030	0.06
41	A	1029	937	0.09
42	A	1005	915	0.51
43	A	850	774	2.09
44	A	346	315	1.42
45	A	256	233	0.08
46	A	246	224	0.01
47	A	75	68	1.46
48	A	45	41	0.86

Unscaled Zero Point Vibrational Energy (zpe) 37435.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34081.6 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 HF/aug-cc-pVTZ

A	B	C
0.15986	0.05143	0.04993

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	2.837	0.000
C2	0.547	1.380	0.000
C3	0.547	-1.731	1.266
C4	0.547	-1.731	-1.266
S5	-0.915	0.301	0.000
C6	-0.236	-1.397	0.000
H7	0.964	3.490	0.000
H8	-1.146	-1.987	0.000
H9	-0.035	-1.520	2.153
H10	-0.035	-1.520	-2.153
H11	-0.494	3.062	0.877
H12	-0.494	3.062	-0.877
H13	1.146	1.178	-0.876
H14	1.146	1.178	0.876
H15	0.810	-2.784	1.271
H16	0.810	-2.784	-1.271
H17	1.470	-1.167	1.322
H18	1.470	-1.167	-1.322

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5237	4.7608	4.7608	2.7311	4.2471	1.0838	4.9816	4.8613	4.8613	1.0828	1.0828	2.1485	2.1485	5.8061	5.8061	4.4334	4.4334
C2	1.5237		3.3589	3.3589	1.8177	2.8860	2.1503	3.7690	3.6585	3.6585	2.1643	2.1643	1.0807	1.0807	4.3619	4.3619	3.0146	3.0146
C3	4.7608	3.3589		2.5312	2.8052	1.5256	5.3882	2.1293	1.0816	3.4738	4.9208	5.3529	3.6618	2.9953	1.0852	2.7588	1.0834	2.8050
C4	4.7608	3.3589	2.5312		2.8052	1.5256	5.3882	2.1293	3.4738	1.0816	5.3529	4.9208	2.9953	3.6618	2.7588	1.0852	2.8050	1.0834
S5	2.7311	1.8177	2.8052	2.8052		1.8287	3.7015	2.2994	2.9537	2.9537	2.9279	2.9279	2.4056	2.4056	3.7558	3.7558	3.0973	3.0973
C6	4.2471	2.8860	1.5256	1.5256	1.8287		5.0324	1.0838	2.1655	2.1655	4.5524	4.5524	3.0515	3.0515	2.1523	2.1523	2.1715	2.1715
H7	1.0838	2.1503	5.3882	5.3882	3.7015	5.0324		5.8691	5.5435	5.5435	1.7547	1.7547	2.4793	2.4793	6.4032	6.4032	4.8671	4.8671
H8	4.9816	3.7690	2.1293	2.1293	2.2994	1.0838	5.8691		2.4671	2.4671	5.1662	5.1662	4.0047	4.0047	2.4645	2.4645	3.0440	3.0440
H9	4.8613	3.6585	1.0816	3.4738	2.9537	2.1655	5.5435	2.4671		4.3052	4.7789	5.5126	4.2247	3.2097	1.7572	3.7457	1.7548	3.8033
H10	4.8613	3.6585	3.4738	1.0816	2.9537	2.1655	5.5435	2.4671	4.3052		5.5126	4.7789	3.2097	4.2247	3.7457	1.7572	3.8033	1.7548
H11	1.0828	2.1643	4.9208	5.3529	2.9279	4.5524	1.7547	5.1662	4.7789	5.5126		1.7539	3.0526	2.4988	6.0031	6.3636	4.6846	5.1559
H12	1.0828	2.1643	5.3529	4.9208	2.9279	4.5524	1.7547	5.1662	5.5126	4.7789	1.7539		2.4988	3.0526	6.3636	6.0031	5.1559	4.6846
H13	2.1485	1.0807	3.6618	2.9953	2.4056	3.0515	2.4793	4.0047	4.2247	3.2097	3.0526	2.4988		1.7529	4.5190	3.9957	3.2306	2.4085
H14	2.1485	1.0807	2.9953	3.6618	2.4056	3.0515	2.4793	4.0047	3.2097	4.2247	2.4988	3.0526	1.7529		3.9957	4.5190	2.4085	3.2306
H15	5.8061	4.3619	1.0852	2.7588	3.7558	2.1523	6.4032	2.4645	1.7572	3.7457	6.0031	6.3636	4.5190	3.9957		2.5417	1.7479	3.1269
H16	5.8061	4.3619	2.7588	1.0852	3.7558	2.1523	6.4032	2.4645	3.7457	1.7572	6.3636	6.0031	3.9957	4.5190	2.5417		3.1269	1.7479
H17	4.4334	3.0146	1.0834	2.8050	3.0973	2.1715	4.8671	3.0440	1.7548	3.8033	4.6846	5.1559	3.2306	2.4085	1.7479	3.1269		2.6447
H18	4.4334	3.0146	2.8050	1.0834	3.0973	2.1715	4.8671	3.0440	3.8033	1.7548	5.1559	4.6846	2.4085	3.2306	3.1269	1.7479	2.6447

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	109.328	C1	C2	H13	110.003
C1	C2	H14	110.003	C2	C1	H7	109.962
C2	C1	H11	111.138	C2	C1	H12	111.138
C2	S5	C6	104.647	C3	C6	C4	112.109
C3	C6	S5	113.192	C3	C6	H8	108.181
C4	C6	S5	113.192	C4	C6	H8	108.181
S5	C2	H13	109.554	S5	C2	H14	109.554
S5	C6	H8	101.179	C6	C3	H9	111.174
C6	C3	H15	109.903	C6	C3	H17	111.545
C6	C4	H10	111.174	C6	C4	H16	109.903
C6	C4	H18	111.545	H7	C1	H11	108.167
H7	C1	H12	108.167	H9	C3	H15	108.381
H9	C3	H17	108.293	H10	C4	H16	108.381
H10	C4	H18	108.293	H11	C1	H12	108.163
H13	C2	H14	108.382	H15	C3	H17	107.415
H16	C4	H18	107.415

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.917
2	C	-0.332
3	C	-1.031
4	C	-1.031
5	S	-0.354
6	C	0.139
7	H	0.280
8	H	0.329
9	H	0.324
10	H	0.324
11	H	0.305
12	H	0.305
13	H	0.252
14	H	0.252
15	H	0.259
16	H	0.259
17	H	0.319
18	H	0.319

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

	x	y	z	Total
	1.726	-0.537	0.000	1.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.542	2.000	0.000
y	2.000	-43.929	0.000
z	0.000	0.000	-48.757

Traceless
	x	y	z
x	-3.199	2.000	0.000
y	2.000	5.221	0.000
z	0.000	0.000	-2.022

Polar
3z²-r²	-4.044
x²-y²	-5.614
xy	2.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.951	-0.180	0.000
y	-0.180	14.240	0.000
z	0.000	0.000	10.862

<r²> (average value of r²) Å²

<r²>	267.417
(<r²>)^1/2	16.353

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

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