CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-593.936158
Energy at 298.15K	-593.949333
Nuclear repulsion energy	314.787949

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2943	49.92
2	A	3221	2927	47.58
3	A	3215	2921	72.08
4	A	3189	2898	14.69
5	A	3173	2883	3.96
6	A	3161	2872	41.77
7	A	3159	2870	42.65
8	A	1626	1478	5.57
9	A	1620	1472	1.52
10	A	1619	1471	13.09
11	A	1612	1464	1.23
12	A	1545	1404	2.17
13	A	1535	1395	0.93
14	A	1420	1290	34.63
15	A	1417	1288	9.79
16	A	1285	1168	6.86
17	A	1187	1078	17.29
18	A	1132	1029	0.14
19	A	1052	956	2.34
20	A	957	869	1.17
21	A	756	687	1.81
22	A	664	603	2.52
23	A	500	454	1.11
24	A	397	361	0.10
25	A	310	281	0.80
26	A	270	246	0.04
27	A	170	155	0.26
28	A	3245	2949	28.93
29	A	3234	2938	39.32
30	A	3219	2925	0.28
31	A	3204	2911	0.73
32	A	3152	2864	20.31
33	A	1612	1465	0.41
34	A	1609	1462	8.83
35	A	1603	1457	0.81
36	A	1527	1387	5.34
37	A	1451	1319	0.32
38	A	1375	1249	0.00
39	A	1204	1094	1.07
40	A	1131	1028	0.08
41	A	1028	934	0.08
42	A	1003	911	0.55
43	A	849	771	2.14
44	A	347	315	1.41
45	A	256	233	0.08
46	A	246	224	0.01
47	A	76	69	1.51
48	A	46	42	0.78

Unscaled Zero Point Vibrational Energy (zpe) 37425.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34004.3 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/6-311+G(3df,2p)

A	B	C
0.16010	0.05159	0.05005

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	2.833	0.000
C2	0.546	1.376	0.000
C3	0.546	-1.729	1.266
C4	0.546	-1.729	-1.266
S5	-0.913	0.301	0.000
C6	-0.238	-1.392	0.000
H7	0.964	3.486	0.000
H8	-1.148	-1.982	0.000
H9	-0.035	-1.519	2.153
H10	-0.035	-1.519	-2.153
H11	-0.495	3.060	0.877
H12	-0.495	3.060	-0.877
H13	1.146	1.175	-0.876
H14	1.146	1.175	0.876
H15	0.808	-2.783	1.270
H16	0.808	-2.783	-1.270
H17	1.470	-1.166	1.323
H18	1.470	-1.166	-1.323

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5245	4.7558	4.7558	2.7270	4.2390	1.0839	4.9736	4.8573	4.8573	1.0830	1.0830	2.1485	2.1485	5.8012	5.8012	4.4299	4.4299
C2	1.5245		3.3532	3.3532	1.8125	2.8772	2.1512	3.7608	3.6542	3.6542	2.1652	2.1652	1.0811	1.0811	4.3560	4.3560	3.0107	3.0107
C3	4.7558	3.3532		2.5313	2.8021	1.5265	5.3830	2.1300	1.0818	3.4743	4.9161	5.3486	3.6582	2.9908	1.0854	2.7582	1.0836	2.8058
C4	4.7558	3.3532	2.5313		2.8021	1.5265	5.3830	2.1300	3.4743	1.0818	5.3486	4.9161	2.9908	3.6582	2.7582	1.0854	2.8058	1.0836
S5	2.7270	1.8125	2.8021	2.8021		1.8228	3.6971	2.2944	2.9525	2.9525	2.9249	2.9249	2.4026	2.4026	3.7524	3.7524	3.0952	3.0952
C6	4.2390	2.8772	1.5265	1.5265	1.8228		5.0244	1.0844	2.1664	2.1664	4.5448	4.5448	3.0454	3.0454	2.1538	2.1538	2.1723	2.1723
H7	1.0839	2.1512	5.3830	5.3830	3.6971	5.0244		5.8615	5.5393	5.5393	1.7547	1.7547	2.4788	2.4788	6.3981	6.3981	4.8630	4.8630
H8	4.9736	3.7608	2.1300	2.1300	2.2944	1.0844	5.8615		2.4676	2.4676	5.1584	5.1584	3.9994	3.9994	2.4658	2.4658	3.0450	3.0450
H9	4.8573	3.6542	1.0818	3.4743	2.9525	2.1664	5.5393	2.4676		4.3064	4.7750	5.5095	4.2226	3.2064	1.7573	3.7452	1.7549	3.8047
H10	4.8573	3.6542	3.4743	1.0818	2.9525	2.1664	5.5393	2.4676	4.3064		5.5095	4.7750	3.2064	4.2226	3.7452	1.7573	3.8047	1.7549
H11	1.0830	2.1652	4.9161	5.3486	2.9249	4.5448	1.7547	5.1584	4.7750	5.5095		1.7541	3.0530	2.4992	5.9986	6.3591	4.6813	5.1533
H12	1.0830	2.1652	5.3486	4.9161	2.9249	4.5448	1.7547	5.1584	5.5095	4.7750	1.7541		2.4992	3.0530	6.3591	5.9986	5.1533	4.6813
H13	2.1485	1.0811	3.6582	2.9908	2.4026	3.0454	2.4788	3.9994	4.2226	3.2064	3.0530	2.4992		1.7530	4.5148	3.9913	3.2283	2.4047
H14	2.1485	1.0811	2.9908	3.6582	2.4026	3.0454	2.4788	3.9994	3.2064	4.2226	2.4992	3.0530	1.7530		3.9913	4.5148	2.4047	3.2283
H15	5.8012	4.3560	1.0854	2.7582	3.7524	2.1538	6.3981	2.4658	1.7573	3.7452	5.9986	6.3591	4.5148	3.9913		2.5400	1.7481	3.1269
H16	5.8012	4.3560	2.7582	1.0854	3.7524	2.1538	6.3981	2.4658	3.7452	1.7573	6.3591	5.9986	3.9913	4.5148	2.5400		3.1269	1.7481
H17	4.4299	3.0107	1.0836	2.8058	3.0952	2.1723	4.8630	3.0450	1.7549	3.8047	4.6813	5.1533	3.2283	2.4047	1.7481	3.1269		2.6463
H18	4.4299	3.0107	2.8058	1.0836	3.0952	2.1723	4.8630	3.0450	3.8047	1.7549	5.1533	4.6813	2.4047	3.2283	3.1269	1.7481	2.6463

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	109.310	C1	C2	H13	109.925
C1	C2	H14	109.925	C2	C1	H7	109.976
C2	C1	H11	111.146	C2	C1	H12	111.146
C2	S5	C6	104.647	C3	C6	C4	112.019
C3	C6	S5	113.278	C3	C6	H8	108.143
C4	C6	S5	113.278	C4	C6	H8	108.143
S5	C2	H13	109.662	S5	C2	H14	109.662
S5	C6	H8	101.170	C6	C3	H9	111.173
C6	C3	H15	109.949	C6	C3	H17	111.543
C6	C4	H10	111.173	C6	C4	H16	109.949
C6	C4	H18	111.543	H7	C1	H11	108.153
H7	C1	H12	108.153	H9	C3	H15	108.363
H9	C3	H17	108.279	H10	C4	H16	108.363
H10	C4	H18	108.279	H11	C1	H12	108.161
H13	C2	H14	108.341	H15	C3	H17	107.402
H16	C4	H18	107.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.436
2	C	-0.098
3	C	-0.286
4	C	-0.286
5	S	-0.406
6	C	-0.055
7	H	0.124
8	H	0.091
9	H	0.129
10	H	0.129
11	H	0.147
12	H	0.147
13	H	0.131
14	H	0.131
15	H	0.129
16	H	0.129
17	H	0.138
18	H	0.138

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

	x	y	z	Total
	1.711	-0.535	0.000	1.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.526	1.985	0.000
y	1.985	-43.955	0.000
z	0.000	0.000	-48.780

Traceless
	x	y	z
x	-3.159	1.985	0.000
y	1.985	5.198	0.000
z	0.000	0.000	-2.039

Polar
3z²-r²	-4.079
x²-y²	-5.571
xy	1.985
xz	0.000
yz	0.000

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

	x	y	z
x	10.780	-0.185	0.000
y	-0.185	14.099	0.000
z	0.000	0.000	10.749

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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