CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-595.486522
Energy at 298.15K	-595.499074
Nuclear repulsion energy	311.800258

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3040	21.24
2	A	3069	3027	18.95
3	A	3053	3011	55.61
4	A	2991	2950	10.00
5	A	2990	2949	29.41
6	A	2990	2949	22.71
7	A	2981	2940	22.62
8	A	1472	1452	3.52
9	A	1469	1449	5.57
10	A	1465	1445	11.82
11	A	1450	1430	2.22
12	A	1379	1360	3.65
13	A	1373	1354	1.81
14	A	1255	1237	29.31
15	A	1252	1234	11.11
16	A	1151	1135	8.22
17	A	1070	1055	24.14
18	A	1025	1011	2.06
19	A	977	963	5.02
20	A	879	867	1.17
21	A	676	666	0.53
22	A	598	590	2.06
23	A	456	450	2.02
24	A	358	354	0.10
25	A	280	276	1.08
26	A	250	246	0.26
27	A	153	151	0.24
28	A	3080	3038	7.93
29	A	3078	3036	28.19
30	A	3048	3006	0.63
31	A	3039	2997	7.86
32	A	2977	2937	17.06
33	A	1458	1438	2.87
34	A	1455	1435	6.04
35	A	1446	1426	0.46
36	A	1360	1341	8.01
37	A	1292	1274	1.15
38	A	1231	1214	0.24
39	A	1108	1093	1.47
40	A	1016	1002	0.08
41	A	930	917	0.19
42	A	906	893	1.56
43	A	777	766	4.99
44	A	313	308	1.75
45	A	245	241	0.02
46	A	230	227	0.03
47	A	66	65	1.23
48	A	46	46	0.83

Unscaled Zero Point Vibrational Energy (zpe) 34621.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34146.7 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/6-31G**

A	B	C
0.15488	0.05105	0.04978

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.680	0.943	0.000
C2	1.479	-0.006	0.000
C3	-1.397	-1.157	1.274
C4	-1.397	-1.157	-1.274
S5	-0.068	0.989	0.000
C6	-1.397	-0.305	0.000
H7	3.620	0.368	0.000
H8	-2.303	0.329	0.000
H9	-1.428	-0.528	2.177
H10	-1.428	-0.528	-2.177
H11	2.676	1.591	0.891
H12	2.676	1.591	-0.891
H13	1.503	-0.653	-0.893
H14	1.503	-0.653	0.893
H15	-2.274	-1.827	1.285
H16	-2.274	-1.827	-1.285
H17	-0.499	-1.795	1.331
H18	-0.499	-1.795	-1.331

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5300	4.7592	4.7592	2.7477	4.2630	1.1022	5.0200	4.8762	4.8762	1.1017	1.1017	2.1744	2.1744	5.8192	5.8192	4.4008	4.4008
C2	1.5300		3.3498	3.3498	1.8394	2.8917	2.1728	3.7970	3.6696	3.6696	2.1851	2.1851	1.1029	1.1029	4.3654	4.3654	2.9805	2.9805
C3	4.7592	3.3498		2.5488	2.8275	1.5332	5.3959	2.1571	1.1004	3.5082	4.9276	5.3687	3.6553	2.9678	1.1042	2.7872	1.1029	2.8285
C4	4.7592	3.3498	2.5488		2.8275	1.5332	5.3959	2.1571	3.5082	1.1004	5.3687	4.9276	2.9678	3.6553	2.7872	1.1042	2.8285	1.1029
S5	2.7477	1.8394	2.8275	2.8275		1.8545	3.7395	2.3304	2.9816	2.9816	2.9465	2.9465	2.4410	2.4410	3.8012	3.8012	3.1152	3.1152
C6	4.2630	2.8917	1.5332	1.5332	1.8545		5.0615	1.1055	2.1884	2.1884	4.5794	4.5794	3.0541	3.0541	2.1769	2.1769	2.1904	2.1904
H7	1.1022	2.1728	5.3959	5.3959	3.7395	5.0615		5.9228	5.5700	5.5700	1.7837	1.7837	2.5141	2.5141	6.4193	6.4193	4.8384	4.8384
H8	5.0200	3.7970	2.1571	2.1571	2.3304	1.1055	5.9228		2.4974	2.4974	5.2125	5.2125	4.0304	4.0304	2.5103	2.5103	3.0880	3.0880
H9	4.8762	3.6696	1.1004	3.5082	2.9816	2.1884	5.5700	2.4974		4.3536	4.7942	5.5446	4.2466	3.2023	1.7887	3.7929	1.7846	3.8434
H10	4.8762	3.6696	3.5082	1.1004	2.9816	2.1884	5.5700	2.4974	4.3536		5.5446	4.7942	3.2023	4.2466	3.7929	1.7887	3.8434	1.7846
H11	1.1017	2.1851	4.9276	5.3687	2.9465	4.5794	1.7837	5.2125	4.7942	5.5446		1.7822	3.0971	2.5313	6.0281	6.3966	4.6617	5.1453
H12	1.1017	2.1851	5.3687	4.9276	2.9465	4.5794	1.7837	5.2125	5.5446	4.7942	1.7822		2.5313	3.0971	6.3966	6.0281	5.1453	4.6617
H13	2.1744	1.1029	3.6553	2.9678	2.4410	3.0541	2.5141	4.0304	4.2466	3.2023	3.0971	2.5313		1.7867	4.5155	3.9748	3.2028	2.3457
H14	2.1744	1.1029	2.9678	3.6553	2.4410	3.0541	2.5141	4.0304	3.2023	4.2466	2.5313	3.0971	1.7867		3.9748	4.5155	2.3457	3.2028
H15	5.8192	4.3654	1.1042	2.7872	3.8012	2.1769	6.4193	2.5103	1.7887	3.7929	6.0281	6.3966	4.5155	3.9748		2.5696	1.7762	3.1613
H16	5.8192	4.3654	2.7872	1.1042	3.8012	2.1769	6.4193	2.5103	3.7929	1.7887	6.3966	6.0281	3.9748	4.5155	2.5696		3.1613	1.7762
H17	4.4008	2.9805	1.1029	2.8285	3.1152	2.1904	4.8384	3.0880	1.7846	3.8434	4.6617	5.1453	3.2028	2.3457	1.7762	3.1613		2.6615
H18	4.4008	2.9805	2.8285	1.1029	3.1152	2.1904	4.8384	3.0880	3.8434	1.7846	5.1453	4.6617	2.3457	3.2028	3.1613	1.7762	2.6615

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	108.922	C1	C2	H13	110.296
C1	C2	H14	110.296	C2	C1	H7	110.211
C2	C1	H11	111.217	C2	C1	H12	111.217
C2	S5	C6	103.038	C3	C6	C4	112.451
C3	C6	S5	112.811	C3	C6	H8	108.580
C4	C6	S5	112.811	C4	C6	H8	108.580
S5	C2	H13	109.564	S5	C2	H14	109.564
S5	C6	H8	100.812	C6	C3	H9	111.337
C6	C3	H15	110.203	C6	C3	H17	111.344
C6	C4	H10	111.337	C6	C4	H16	110.203
C6	C4	H18	111.344	H7	C1	H11	108.055
H7	C1	H12	108.055	H9	C3	H15	108.455
H9	C3	H17	108.182	H10	C4	H16	108.455
H10	C4	H18	108.182	H11	C1	H12	107.962
H13	C2	H14	108.186	H15	C3	H17	107.177
H16	C4	H18	107.177

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.378
2	C	-0.364
3	C	-0.349
4	C	-0.349
5	S	0.077
6	C	-0.253
7	H	0.126
8	H	0.151
9	H	0.137
10	H	0.137
11	H	0.142
12	H	0.142
13	H	0.146
14	H	0.146
15	H	0.121
16	H	0.121
17	H	0.123
18	H	0.123

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

	x	y	z	Total
	0.159	-1.699	0.000	1.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.490	0.686	0.000
y	0.686	-48.811	0.000
z	0.000	0.000	-47.719

Traceless
	x	y	z
x	5.775	0.686	0.000
y	0.686	-3.707	0.000
z	0.000	0.000	-2.069

Polar
3z²-r²	-4.137
x²-y²	6.321
xy	0.686
xz	0.000
yz	0.000

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

	x	y	z
x	12.997	1.398	0.000
y	1.398	10.476	0.000
z	0.000	0.000	9.509

<r²> (average value of r²) Å²

<r²>	268.933
(<r²>)^1/2	16.399

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

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

States and conformations

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