CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-592.448741
Energy at 298.15K	-592.461394
Nuclear repulsion energy	308.269495

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3050	19.89
2	A	3060	3032	16.64
3	A	3050	3023	42.93
4	A	3017	2990	4.93
5	A	3015	2988	9.35
6	A	2989	2961	20.29
7	A	2980	2953	27.59
8	A	1525	1512	6.91
9	A	1523	1510	11.68
10	A	1520	1506	13.32
11	A	1487	1474	4.80
12	A	1419	1406	10.32
13	A	1414	1401	7.02
14	A	1267	1256	17.08
15	A	1266	1254	23.46
16	A	1178	1167	14.33
17	A	1086	1076	32.12
18	A	1044	1035	1.03
19	A	977	968	8.48
20	A	879	871	2.96
21	A	630	624	2.35
22	A	577	571	3.29
23	A	443	439	3.31
24	A	361	358	0.43
25	A	283	280	1.45
26	A	265	263	0.24
27	A	157	156	0.37
28	A	3088	3060	23.70
29	A	3074	3046	13.75
30	A	3060	3033	0.07
31	A	3041	3014	0.41
32	A	2975	2948	12.59
33	A	1513	1500	6.09
34	A	1509	1495	6.81
35	A	1501	1487	0.25
36	A	1403	1390	17.36
37	A	1329	1317	1.34
38	A	1266	1255	0.79
39	A	1119	1109	3.64
40	A	1025	1015	0.18
41	A	959	951	1.34
42	A	943	934	1.47
43	A	791	784	7.71
44	A	308	306	1.73
45	A	251	248	0.00
46	A	242	240	0.04
47	A	79	79	2.29
48	A	43	43	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35005.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34686.4 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/3-21G

A	B	C
0.14923	0.05000	0.04927

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.763	0.736	0.000
C2	1.499	-0.141	0.000
C3	-1.467	-1.068	1.280
C4	-1.467	-1.068	-1.280
S5	-0.009	1.030	0.000
C6	-1.467	-0.217	0.000
H7	3.664	0.097	0.000
H8	-2.337	0.464	0.000
H9	-1.468	-0.425	2.176
H10	-1.468	-0.425	-2.176
H11	2.788	1.380	0.896
H12	2.788	1.380	-0.896
H13	1.454	-0.771	-0.902
H14	1.454	-0.771	0.902
H15	-2.365	-1.715	1.301
H16	-2.365	-1.715	-1.301
H17	-0.577	-1.721	1.312
H18	-0.577	-1.721	-1.312

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5379	4.7735	4.7735	2.7877	4.3364	1.1048	5.1069	4.8971	4.8971	1.1032	1.1032	2.1907	2.1907	5.8303	5.8303	4.3491	4.3491
C2	1.5379		3.3613	3.3613	1.9098	2.9678	2.1779	3.8835	3.6904	3.6904	2.1850	2.1850	1.1017	1.1017	4.3707	4.3707	2.9209	2.9209
C3	4.7735	3.3613		2.5594	2.8576	1.5363	5.4156	2.1771	1.1023	3.5145	4.9239	5.3693	3.6583	2.9607	1.1066	2.8081	1.1044	2.8173
C4	4.7735	3.3613	2.5594		2.8576	1.5363	5.4156	2.1771	3.5145	1.1023	5.3693	4.9239	2.9607	3.6583	2.8081	1.1066	2.8173	1.1044
S5	2.7877	1.9098	2.8576	2.8576		1.9193	3.7902	2.3954	2.9968	2.9968	2.9578	2.9578	2.4904	2.4904	3.8443	3.8443	3.1006	3.1006
C6	4.3364	2.9678	1.5363	1.5363	1.9193		5.1413	1.1047	2.1856	2.1856	4.6327	4.6327	3.1074	3.1074	2.1773	2.1773	2.1849	2.1849
H7	1.1048	2.1779	5.4156	5.4156	3.7902	5.1413		6.0123	5.5987	5.5987	1.7931	1.7931	2.5403	2.5403	6.4285	6.4285	4.7977	4.7977
H8	5.1069	3.8835	2.1771	2.1771	2.3954	1.1047	6.0123		2.5060	2.5060	5.2824	5.2824	4.0880	4.0880	2.5382	2.5382	3.0970	3.0970
H9	4.8971	3.6904	1.1023	3.5145	2.9968	2.1856	5.5987	2.5060		4.3514	4.7968	5.5501	4.2580	3.2062	1.7977	3.8153	1.7933	3.8258
H10	4.8971	3.6904	3.5145	1.1023	2.9968	2.1856	5.5987	2.5060	4.3514		5.5501	4.7968	3.2062	4.2580	3.8153	1.7977	3.8258	1.7933
H11	1.1032	2.1850	4.9239	5.3693	2.9578	4.6327	1.7931	5.2824	4.7968	5.5501		1.7912	3.1046	2.5312	6.0243	6.3995	4.5948	5.0807
H12	1.1032	2.1850	5.3693	4.9239	2.9578	4.6327	1.7931	5.2824	5.5501	4.7968	1.7912		2.5312	3.1046	6.3995	6.0243	5.0807	4.5948
H13	2.1907	1.1017	3.6583	2.9607	2.4904	3.1074	2.5403	4.0880	4.2580	3.2062	3.1046	2.5312		1.8041	4.5087	3.9539	3.1514	2.2795
H14	2.1907	1.1017	2.9607	3.6583	2.4904	3.1074	2.5403	4.0880	3.2062	4.2580	2.5312	3.1046	1.8041		3.9539	4.5087	2.2795	3.1514
H15	5.8303	4.3707	1.1066	2.8081	3.8443	2.1773	6.4285	2.5382	1.7977	3.8153	6.0243	6.3995	4.5087	3.9539		2.6025	1.7874	3.1662
H16	5.8303	4.3707	2.8081	1.1066	3.8443	2.1773	6.4285	2.5382	3.8153	1.7977	6.3995	6.0243	3.9539	4.5087	2.6025		3.1662	1.7874
H17	4.3491	2.9209	1.1044	2.8173	3.1006	2.1849	4.7977	3.0970	1.7933	3.8258	4.5948	5.0807	3.1514	2.2795	1.7874	3.1662		2.6246
H18	4.3491	2.9209	2.8173	1.1044	3.1006	2.1849	4.7977	3.0970	3.8258	1.7933	5.0807	4.5948	2.2795	3.1514	3.1662	1.7874	2.6246

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	107.423	C1	C2	H13	111.110
C1	C2	H14	111.110	C2	C1	H7	109.918
C2	C1	H11	110.568	C2	C1	H12	110.568
C2	S5	C6	101.622	C3	C6	C4	112.808
C3	C6	S5	111.087	C3	C6	H8	109.964
C4	C6	S5	111.087	C4	C6	H8	109.964
S5	C2	H13	108.585	S5	C2	H14	108.585
S5	C6	H8	101.343	C6	C3	H9	110.777
C6	C3	H15	109.873	C6	C3	H17	110.597
C6	C4	H10	110.777	C6	C4	H16	109.873
C6	C4	H18	110.597	H7	C1	H11	108.592
H7	C1	H12	108.592	H9	C3	H15	108.941
H9	C3	H17	108.711	H10	C4	H16	108.941
H10	C4	H18	108.711	H11	C1	H12	108.546
H13	C2	H14	109.928	H15	C3	H17	107.872
H16	C4	H18	107.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.602
2	C	-0.648
3	C	-0.574
4	C	-0.574
5	S	0.235
6	C	-0.494
7	H	0.213
8	H	0.249
9	H	0.222
10	H	0.222
11	H	0.224
12	H	0.224
13	H	0.237
14	H	0.237
15	H	0.208
16	H	0.208
17	H	0.207
18	H	0.207

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

	x	y	z	Total
	0.054	-1.968	0.000	1.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.451	0.435	0.000
y	0.435	-49.543	0.000
z	0.000	0.000	-47.938

Traceless
	x	y	z
x	6.289	0.435	0.000
y	0.435	-4.348	0.000
z	0.000	0.000	-1.941

Polar
3z²-r²	-3.882
x²-y²	7.091
xy	0.435
xz	0.000
yz	0.000

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

	x	y	z
x	12.711	1.169	0.000
y	1.169	9.677	0.000
z	0.000	0.000	8.535

<r²> (average value of r²) Å²

<r²>	272.893
(<r²>)^1/2	16.519

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

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

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