CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-595.493989
Energy at 298.15K	-595.506525
Nuclear repulsion energy	311.525467

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3038	23.68
2	A	3060	3025	20.37
3	A	3045	3011	58.33
4	A	2986	2952	3.15
5	A	2986	2952	32.32
6	A	2983	2949	31.82
7	A	2975	2941	31.86
8	A	1463	1446	6.53
9	A	1460	1443	9.95
10	A	1456	1440	13.86
11	A	1442	1425	1.41
12	A	1372	1356	5.69
13	A	1366	1351	3.40
14	A	1252	1238	26.70
15	A	1247	1233	11.97
16	A	1145	1132	8.13
17	A	1065	1053	22.94
18	A	1022	1010	1.84
19	A	974	963	5.33
20	A	876	866	1.50
21	A	673	666	0.70
22	A	596	589	2.19
23	A	456	451	1.59
24	A	360	356	0.12
25	A	280	277	1.08
26	A	248	246	0.25
27	A	153	151	0.25
28	A	3072	3037	6.35
29	A	3069	3034	30.57
30	A	3041	3006	0.77
31	A	3034	2999	5.09
32	A	2971	2937	23.21
33	A	1450	1433	5.30
34	A	1446	1429	8.10
35	A	1437	1421	0.96
36	A	1352	1337	12.93
37	A	1285	1270	0.73
38	A	1225	1211	0.03
39	A	1102	1090	1.54
40	A	1014	1002	0.03
41	A	926	916	0.40
42	A	903	893	1.04
43	A	776	767	4.06
44	A	312	309	1.49
45	A	244	241	0.01
46	A	227	224	0.01
47	A	64	63	1.29
48	A	45	44	0.96

Unscaled Zero Point Vibrational Energy (zpe) 34502.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34109.5 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 PBEPBE/6-31+G**

A	B	C
0.15502	0.05089	0.04960

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.678	0.962	0.000
C2	1.484	0.004	0.000
C3	-1.395	-1.166	1.275
C4	-1.395	-1.166	-1.275
S5	-0.072	0.986	0.000
C6	-1.395	-0.313	0.000
H7	3.622	0.392	0.000
H8	-2.303	0.318	0.000
H9	-1.424	-0.537	2.178
H10	-1.424	-0.537	-2.178
H11	2.670	1.610	0.892
H12	2.670	1.610	-0.892
H13	1.514	-0.642	-0.894
H14	1.514	-0.642	0.894
H15	-2.276	-1.833	1.286
H16	-2.276	-1.833	-1.286
H17	-0.499	-1.808	1.330
H18	-0.499	-1.808	-1.330

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5311	4.7690	4.7690	2.7496	4.2677	1.1030	5.0225	4.8798	4.8798	1.1024	1.1024	2.1741	2.1741	5.8314	5.8314	4.4203	4.4203
C2	1.5311		3.3588	3.3588	1.8399	2.8961	2.1733	3.8001	3.6728	3.6728	2.1871	2.1871	1.1031	1.1031	4.3775	4.3775	2.9975	2.9975
C3	4.7690	3.3588		2.5501	2.8302	1.5343	5.4060	2.1574	1.1011	3.5103	4.9376	5.3785	3.6663	2.9800	1.1048	2.7893	1.1034	2.8286
C4	4.7690	3.3588	2.5501		2.8302	1.5343	5.4060	2.1574	3.5103	1.1011	5.3785	4.9376	2.9800	3.6663	2.7893	1.1048	2.8286	1.1034
S5	2.7496	1.8399	2.8302	2.8302		1.8544	3.7412	2.3294	2.9821	2.9821	2.9500	2.9500	2.4420	2.4420	3.8027	3.8027	3.1245	3.1245
C6	4.2677	2.8961	1.5343	1.5343	1.8544		5.0663	1.1060	2.1900	2.1900	4.5846	4.5846	3.0607	3.0607	2.1773	2.1773	2.1927	2.1927
H7	1.1030	2.1733	5.4060	5.4060	3.7412	5.0663		5.9258	5.5736	5.5736	1.7845	1.7845	2.5127	2.5127	6.4335	6.4335	4.8577	4.8577
H8	5.0225	3.8001	2.1574	2.1574	2.3294	1.1060	5.9258		2.5001	2.5001	5.2153	5.2153	4.0361	4.0361	2.5064	2.5064	3.0896	3.0896
H9	4.8798	3.6728	1.1011	3.5103	2.9821	2.1900	5.5736	2.5001		4.3566	4.7982	5.5492	4.2519	3.2072	1.7893	3.7958	1.7861	3.8443
H10	4.8798	3.6728	3.5103	1.1011	2.9821	2.1900	5.5736	2.5001	4.3566		5.5492	4.7982	3.2072	4.2519	3.7958	1.7893	3.8443	1.7861
H11	1.1024	2.1871	4.9376	5.3785	2.9500	4.5846	1.7845	5.2153	4.7982	5.5492		1.7838	3.0980	2.5312	6.0392	6.4079	4.6822	5.1641
H12	1.1024	2.1871	5.3785	4.9376	2.9500	4.5846	1.7845	5.2153	5.5492	4.7982	1.7838		2.5312	3.0980	6.4079	6.0392	5.1641	4.6822
H13	2.1741	1.1031	3.6663	2.9800	2.4420	3.0607	2.5127	4.0361	4.2519	3.2072	3.0980	2.5312		1.7886	4.5315	3.9917	3.2189	2.3672
H14	2.1741	1.1031	2.9800	3.6663	2.4420	3.0607	2.5127	4.0361	3.2072	4.2519	2.5312	3.0980	1.7886		3.9917	4.5315	2.3672	3.2189
H15	5.8314	4.3775	1.1048	2.7893	3.8027	2.1773	6.4335	2.5064	1.7893	3.7958	6.0392	6.4079	4.5315	3.9917		2.5723	1.7773	3.1625
H16	5.8314	4.3775	2.7893	1.1048	3.8027	2.1773	6.4335	2.5064	3.7958	1.7893	6.4079	6.0392	3.9917	4.5315	2.5723		3.1625	1.7773
H17	4.4203	2.9975	1.1034	2.8286	3.1245	2.1927	4.8577	3.0896	1.7861	3.8443	4.6822	5.1641	3.2189	2.3672	1.7773	3.1625		2.6601
H18	4.4203	2.9975	2.8286	1.1034	3.1245	2.1927	4.8577	3.0896	3.8443	1.7861	5.1641	4.6822	2.3672	3.2189	3.1625	1.7773	2.6601

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	108.958	C1	C2	H13	110.184
C1	C2	H14	110.184	C2	C1	H7	110.125
C2	C1	H11	111.256	C2	C1	H12	111.256
C2	S5	C6	103.245	C3	C6	C4	112.409
C3	C6	S5	112.933	C3	C6	H8	108.504
C4	C6	S5	112.933	C4	C6	H8	108.504
S5	C2	H13	109.587	S5	C2	H14	109.587
S5	C6	H8	100.740	C6	C3	H9	111.336
C6	C3	H15	110.119	C6	C3	H17	111.416
C6	C4	H10	111.336	C6	C4	H16	110.119
C6	C4	H18	111.416	H7	C1	H11	108.034
H7	C1	H12	108.034	H9	C3	H15	108.415
H9	C3	H17	108.222	H10	C4	H16	108.415
H10	C4	H18	108.222	H11	C1	H12	108.010
H13	C2	H14	108.329	H15	C3	H17	107.188
H16	C4	H18	107.188

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.726
2	C	-0.272
3	C	-0.630
4	C	-0.630
5	S	0.027
6	C	0.048
7	H	0.175
8	H	0.198
9	H	0.185
10	H	0.185
11	H	0.188
12	H	0.188
13	H	0.193
14	H	0.193
15	H	0.169
16	H	0.169
17	H	0.171
18	H	0.171

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

	x	y	z	Total
	0.148	-1.730	0.000	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.562	0.639	0.000
y	0.639	-50.284	0.000
z	0.000	0.000	-49.080

Traceless
	x	y	z
x	6.120	0.639	0.000
y	0.639	-3.963	0.000
z	0.000	0.000	-2.158

Polar
3z²-r²	-4.316
x²-y²	6.722
xy	0.639
xz	0.000
yz	0.000

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

	x	y	z
x	14.317	1.524	0.000
y	1.524	12.043	0.000
z	0.000	0.000	11.380

<r²> (average value of r²) Å²

<r²>	270.438
(<r²>)^1/2	16.445

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

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

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