CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-593.881210
Energy at 298.15K	-593.894383
Nuclear repulsion energy	313.311113

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	2967	50.67
2	A	3239	2950	47.42
3	A	3233	2944	79.69
4	A	3206	2919	15.48
5	A	3197	2911	4.58
6	A	3171	2887	44.14
7	A	3169	2885	44.74
8	A	1606	1462	5.54
9	A	1599	1456	12.23
10	A	1598	1455	0.40
11	A	1590	1448	1.19
12	A	1528	1391	2.66
13	A	1517	1382	1.26
14	A	1406	1280	28.04
15	A	1406	1280	21.94
16	A	1277	1163	7.66
17	A	1179	1074	18.19
18	A	1128	1027	0.32
19	A	1057	963	3.03
20	A	960	874	1.53
21	A	747	680	2.84
22	A	658	599	3.52
23	A	497	452	1.12
24	A	398	363	0.12
25	A	310	282	0.85
26	A	273	249	0.04
27	A	170	155	0.27
28	A	3267	2975	29.51
29	A	3254	2963	40.29
30	A	3240	2951	1.37
31	A	3222	2934	0.78
32	A	3162	2879	21.41
33	A	1590	1448	0.10
34	A	1587	1446	8.83
35	A	1583	1441	0.48
36	A	1512	1377	6.05
37	A	1443	1314	0.20
38	A	1366	1244	0.00
39	A	1209	1101	0.98
40	A	1121	1021	0.05
41	A	1026	935	0.03
42	A	994	905	0.56
43	A	843	767	2.01
44	A	346	315	1.52
45	A	261	237	0.07
46	A	246	224	0.00
47	A	75	68	1.55
48	A	45	41	0.81

Unscaled Zero Point Vibrational Energy (zpe) 37383.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 34041.1 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-pVDZ

A	B	C
0.15812	0.05117	0.04974

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.736	0.778	0.000
C2	1.484	-0.095	0.000
C3	-1.476	-1.059	1.269
C4	-1.476	-1.059	-1.269
S5	0.000	0.972	0.000
C6	-1.409	-0.210	0.000
H7	3.626	0.148	0.000
H8	-2.260	0.472	0.000
H9	-1.459	-0.433	2.160
H10	-1.459	-0.433	-2.160
H11	2.770	1.415	0.883
H12	2.770	1.415	-0.883
H13	1.474	-0.730	-0.883
H14	1.474	-0.730	0.883
H15	-2.399	-1.643	1.277
H16	-2.399	-1.643	-1.277
H17	-0.644	-1.761	1.327
H18	-0.644	-1.761	-1.327

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5261	4.7671	4.7671	2.7426	4.2608	1.0908	5.0051	4.8712	4.8712	1.0898	1.0898	2.1553	2.1553	5.8185	5.8185	4.4303	4.4303
C2	1.5261		3.3620	3.3620	1.8275	2.8950	2.1558	3.7864	3.6662	3.6662	2.1715	2.1715	1.0878	1.0878	4.3707	4.3707	3.0105	3.0105
C3	4.7671	3.3620		2.5388	2.8130	1.5282	5.3945	2.1370	1.0884	3.4859	4.9297	5.3653	3.6668	2.9935	1.0921	2.7703	1.0902	2.8150
C4	4.7671	3.3620	2.5388		2.8130	1.5282	5.3945	2.1370	3.4859	1.0884	5.3653	4.9297	2.9935	3.6668	2.7703	1.0921	2.8150	1.0902
S5	2.7426	1.8275	2.8130	2.8130		1.8390	3.7185	2.3146	2.9610	2.9610	2.9412	2.9412	2.4182	2.4182	3.7711	3.7711	3.1049	3.1049
C6	4.2608	2.8950	1.5282	1.5282	1.8390		5.0475	1.0906	2.1719	2.1719	4.5702	4.5702	3.0594	3.0594	2.1592	2.1592	2.1789	2.1789
H7	1.0908	2.1558	5.3945	5.3945	3.7185	5.0475		5.8948	5.5553	5.5553	1.7663	1.7663	2.4863	2.4863	6.4137	6.4137	4.8616	4.8616
H8	5.0051	3.7864	2.1370	2.1370	2.3146	1.0906	5.8948		2.4748	2.4748	5.1935	5.1935	4.0206	4.0206	2.4739	2.4739	3.0583	3.0583
H9	4.8712	3.6662	1.0884	3.4859	2.9610	2.1719	5.5553	2.4748		4.3198	4.7889	5.5285	4.2369	3.2126	1.7684	3.7625	1.7666	3.8186
H10	4.8712	3.6662	3.4859	1.0884	2.9610	2.1719	5.5553	2.4748	4.3198		5.5285	4.7889	3.2126	4.2369	3.7625	1.7684	3.8186	1.7666
H11	1.0898	2.1715	4.9297	5.3653	2.9412	4.5702	1.7663	5.1935	4.7889	5.5285		1.7664	3.0663	2.5064	6.0189	6.3826	4.6841	5.1602
H12	1.0898	2.1715	5.3653	4.9297	2.9412	4.5702	1.7663	5.1935	5.5285	4.7889	1.7664		2.5064	3.0663	6.3826	6.0189	5.1602	4.6841
H13	2.1553	1.0878	3.6668	2.9935	2.4182	3.0594	2.4863	4.0206	4.2369	3.2126	3.0663	2.5064		1.7664	4.5274	3.9985	3.2299	2.3970
H14	2.1553	1.0878	2.9935	3.6668	2.4182	3.0594	2.4863	4.0206	3.2126	4.2369	2.5064	3.0663	1.7664		3.9985	4.5274	2.3970	3.2299
H15	5.8185	4.3707	1.0921	2.7703	3.7711	2.1592	6.4137	2.4739	1.7684	3.7625	6.0189	6.3826	4.5274	3.9985		2.5531	1.7594	3.1415
H16	5.8185	4.3707	2.7703	1.0921	3.7711	2.1592	6.4137	2.4739	3.7625	1.7684	6.3826	6.0189	3.9985	4.5274	2.5531		3.1415	1.7594
H17	4.4303	3.0105	1.0902	2.8150	3.1049	2.1789	4.8616	3.0583	1.7666	3.8186	4.6841	5.1602	3.2299	2.3970	1.7594	3.1415		2.6531
H18	4.4303	3.0105	2.8150	1.0902	3.1049	2.1789	4.8616	3.0583	3.8186	1.7666	5.1602	4.6841	2.3970	3.2299	3.1415	1.7594	2.6531

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	109.407	C1	C2	H13	109.959
C1	C2	H14	109.959	C2	C1	H7	109.816
C2	C1	H11	111.127	C2	C1	H12	111.127
C2	S5	C6	104.292	C3	C6	C4	112.333
C3	C6	S5	112.992	C3	C6	H8	108.216
C4	C6	S5	112.992	C4	C6	H8	108.216
S5	C2	H13	109.462	S5	C2	H14	109.462
S5	C6	H8	101.294	C6	C3	H9	111.095
C6	C3	H15	109.860	C6	C3	H17	111.544
C6	C4	H10	111.095	C6	C4	H16	109.860
C6	C4	H18	111.544	H7	C1	H11	108.195
H7	C1	H12	108.195	H9	C3	H15	108.389
H9	C3	H17	108.371	H10	C4	H16	108.389
H10	C4	H18	108.371	H11	C1	H12	108.281
H13	C2	H14	108.576	H15	C3	H17	107.456
H16	C4	H18	107.456

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.399
2	C	-0.118
3	C	0.641
4	C	0.641
5	S	0.313
6	C	-0.732
7	H	-0.057
8	H	-0.142
9	H	-0.082
10	H	-0.082
11	H	-0.056
12	H	-0.056
13	H	-0.145
14	H	-0.145
15	H	-0.085
16	H	-0.085
17	H	-0.105
18	H	-0.105

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

	x	y	z	Total
	0.021	-1.841	0.000	1.841
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.408	0.029	0.000
y	0.029	-50.431	0.000
z	0.000	0.000	-48.971

Traceless
	x	y	z
x	6.293	0.029	0.000
y	0.029	-4.242	0.000
z	0.000	0.000	-2.051

Polar
3z²-r²	-4.103
x²-y²	7.023
xy	0.029
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	268.818
(<r²>)^1/2	16.396

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

using model chemistry: HF/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: HF/aug-cc-pVDZ

States and conformations

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