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	-592.440238
Energy at 298.15K	-592.452857
Nuclear repulsion energy	282.679596

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'	3054	3026	30.54
2	A'	3020	2992	22.70
3	A'	2988	2961	22.35
4	A'	2979	2952	33.58
5	A'	2974	2947	13.13
6	A'	2962	2935	3.89
7	A'	2387	2366	42.72
8	A'	1525	1511	8.66
9	A'	1513	1499	5.42
10	A'	1500	1486	0.53
11	A'	1496	1482	0.73
12	A'	1482	1469	2.99
13	A'	1416	1403	5.48
14	A'	1357	1344	0.55
15	A'	1351	1339	10.14
16	A'	1298	1286	14.00
17	A'	1235	1224	18.21
18	A'	1118	1107	10.05
19	A'	1041	1031	0.80
20	A'	1036	1027	4.52
21	A'	995	986	0.43
22	A'	895	886	1.39
23	A'	805	798	2.93
24	A'	682	676	7.58
25	A'	430	426	3.04
26	A'	339	336	0.47
27	A'	241	239	2.36
28	A'	113	112	1.52
29	A"	3088	3059	21.15
30	A"	3054	3026	55.21
31	A"	3036	3008	11.41
32	A"	3015	2987	4.27
33	A"	2992	2965	0.68
34	A"	1523	1509	9.83
35	A"	1333	1321	0.05
36	A"	1332	1320	0.85
37	A"	1287	1275	0.38
38	A"	1214	1203	0.00
39	A"	1080	1070	1.59
40	A"	962	953	0.01
41	A"	836	829	3.08
42	A"	760	753	0.41
43	A"	736	729	9.20
44	A"	251	249	0.00
45	A"	153	151	0.60
46	A"	130	129	10.72
47	A"	82	81	15.61
48	A"	66	66	5.81

Unscaled Zero Point Vibrational Energy (zpe) 34578.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34263.6 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
0.45652	0.02597	0.02516

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)
S1	-2.477	1.673	0.000
H2	-3.740	1.099	0.000
C3	-1.500	0.021	0.000
H4	-1.781	-0.543	0.904
H5	-1.781	-0.543	-0.904
C6	0.000	0.351	0.000
H7	0.243	0.956	-0.894
H8	0.243	0.956	0.894
C9	0.856	-0.940	0.000
H10	0.607	-1.547	0.893
H11	0.607	-1.547	-0.893
C12	2.373	-0.635	0.000
H13	2.619	-0.026	0.891
H14	2.619	-0.026	-0.891
C15	3.221	-1.927	0.000
H16	2.998	-2.536	0.895
H17	2.998	-2.536	-0.895
H18	4.301	-1.695	0.000

Atom - Atom Distances (Å)

	S1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
S1		1.3874	1.9198	2.4925	2.4925	2.8083	2.9519	2.9519	4.2356	4.5475	4.5475	5.3719	5.4461	5.4461	6.7408	6.9642	6.9642	7.5689
H2	1.3874		2.4864	2.7117	2.7117	3.8146	4.0849	4.0849	5.0285	5.1670	5.1670	6.3549	6.5199	6.5199	7.5911	7.7087	7.7087	8.5128
C3	1.9198	2.4864		1.1016	1.1016	1.5359	2.1704	2.1704	2.5445	2.7739	2.7739	3.9285	4.2151	4.2151	5.1075	5.2509	5.2509	6.0493
H4	2.4925	2.7117	1.1016		1.8082	2.1877	3.0939	2.5179	2.8157	2.5902	3.1525	4.2523	4.4304	4.7804	5.2683	5.1779	5.4815	6.2554
H5	2.4925	2.7117	1.1016	1.8082		2.1877	2.5179	3.0939	2.8157	3.1525	2.5902	4.2523	4.7804	4.4304	5.2683	5.4815	5.1779	6.2554
C6	2.8083	3.8146	1.5359	2.1877	2.1877		1.1064	1.1064	1.5486	2.1832	2.1832	2.5698	2.7925	2.7925	3.9453	4.2570	4.2570	4.7625
H7	2.9519	4.0849	2.1704	3.0939	2.5179	1.1064		1.7876	2.1836	3.0965	2.5291	2.8050	3.1303	2.5713	4.2404	4.7940	4.4478	4.9286
H8	2.9519	4.0849	2.1704	2.5179	3.0939	1.1064	1.7876		2.1836	2.5291	3.0965	2.8050	2.5713	3.1303	4.2404	4.4478	4.7940	4.9286
C9	4.2356	5.0285	2.5445	2.8157	2.8157	1.5486	2.1836	2.1836		1.1082	1.1082	1.5476	2.1770	2.1770	2.5630	2.8172	2.8172	3.5265
H10	4.5475	5.1670	2.7739	2.5902	3.1525	2.1832	3.0965	2.5291	1.1082		1.7858	2.1795	2.5229	3.0901	2.7889	2.5878	3.1453	3.8033
H11	4.5475	5.1670	2.7739	3.1525	2.5902	2.1832	2.5291	3.0965	1.1082	1.7858		2.1795	3.0901	2.5229	2.7889	3.1453	2.5878	3.8033
C12	5.3719	6.3549	3.9285	4.2523	4.2523	2.5698	2.8050	2.8050	1.5476	2.1795	2.1795		1.1073	1.1073	1.5456	2.1921	2.1921	2.1997
H13	5.4461	6.5199	4.2151	4.4304	4.7804	2.7925	3.1303	2.5713	2.1770	2.5229	3.0901	1.1073		1.7828	2.1844	2.5385	3.1040	2.5312
H14	5.4461	6.5199	4.2151	4.7804	4.4304	2.7925	2.5713	3.1303	2.1770	3.0901	2.5229	1.1073	1.7828		2.1844	3.1040	2.5385	2.5312
C15	6.7408	7.5911	5.1075	5.2683	5.2683	3.9453	4.2404	4.2404	2.5630	2.7889	2.7889	1.5456	2.1844	2.1844		1.1052	1.1052	1.1042
H16	6.9642	7.7087	5.2509	5.1779	5.4815	4.2570	4.7940	4.4478	2.8172	2.5878	3.1453	2.1921	2.5385	3.1040	1.1052		1.7898	1.7904
H17	6.9642	7.7087	5.2509	5.4815	5.1779	4.2570	4.4478	4.7940	2.8172	3.1453	2.5878	2.1921	3.1040	2.5385	1.1052	1.7898		1.7904
H18	7.5689	8.5128	6.0493	6.2554	6.2554	4.7625	4.9286	4.9286	3.5265	3.8033	3.8033	2.1997	2.5312	2.5312	1.1042	1.7904	1.7904

picture of 1-Pentanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H4	108.091	S1	C3	H5	108.091
S1	C3	C6	108.203	H2	S1	C3	96.158
C3	C6	H7	109.381	C3	C6	H8	109.381
C3	C6	C9	111.164	H4	C3	H5	110.311
H4	C3	C6	111.014	H5	C3	C6	111.014
C6	C9	H10	109.402	C6	C9	H11	109.402
C6	C9	C12	112.198	H7	C6	H8	107.778
H7	C6	C9	109.535	H8	C6	C9	109.535
C9	C12	H13	109.044	C9	C12	H14	109.044
C9	C12	C15	111.912	H10	C9	H11	107.357
H10	C9	C12	109.180	H11	C9	C12	109.180
C12	C15	H16	110.475	C12	C15	H17	110.475
C12	C15	H18	111.135	H13	C12	H14	107.228
H13	C12	C15	109.747	H14	C12	C15	109.747
H16	C15	H17	108.137	H16	C15	H18	108.262
H17	C15	H18	108.262

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.010
2	H	0.086
3	C	-0.628
4	H	0.241
5	H	0.241
6	C	-0.401
7	H	0.222
8	H	0.222
9	C	-0.384
10	H	0.201
11	H	0.201
12	C	-0.409
13	H	0.204
14	H	0.204
15	C	-0.595
16	H	0.201
17	H	0.201
18	H	0.203

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

	x	y	z	Total
	0.375	-2.099	0.000	2.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.469	4.107	0.000
y	4.107	-52.518	0.000
z	0.000	0.000	-48.589

Traceless
	x	y	z
x	6.085	4.107	0.000
y	4.107	-5.990	0.000
z	0.000	0.000	-0.095

Polar
3z²-r²	-0.190
x²-y²	8.050
xy	4.107
xz	0.000
yz	0.000

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

	x	y	z
x	12.691	-1.979	0.000
y	-1.979	10.161	0.000
z	0.000	0.000	7.718

<r²> (average value of r²) Å²

<r²>	421.552
(<r²>)^1/2	20.532

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)

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 (1-Pentanethiol)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)