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	-595.467708
Energy at 298.15K	-595.480373
Nuclear repulsion energy	285.282283

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'	3059	3015	34.74
2	A'	2997	2954	40.85
3	A'	2980	2938	37.85
4	A'	2974	2932	29.66
5	A'	2966	2923	18.09
6	A'	2951	2909	7.90
7	A'	2621	2583	28.63
8	A'	1493	1472	5.40
9	A'	1484	1463	0.25
10	A'	1471	1450	1.25
11	A'	1468	1447	1.84
12	A'	1463	1442	0.51
13	A'	1395	1375	2.53
14	A'	1375	1355	0.01
15	A'	1346	1326	12.79
16	A'	1280	1262	10.17
17	A'	1218	1200	22.05
18	A'	1118	1102	3.91
19	A'	1061	1046	0.18
20	A'	1049	1034	1.52
21	A'	1017	1003	0.62
22	A'	896	883	0.99
23	A'	842	830	1.56
24	A'	726	716	4.29
25	A'	426	420	1.52
26	A'	339	334	0.37
27	A'	241	237	1.34
28	A'	114	112	1.17
29	A"	3053	3009	72.04
30	A"	3051	3008	9.55
31	A"	3018	2975	32.28
32	A"	3003	2960	7.33
33	A"	2981	2938	1.56
34	A"	1484	1463	7.27
35	A"	1306	1288	0.25
36	A"	1304	1285	0.64
37	A"	1260	1242	0.31
38	A"	1196	1179	0.11
39	A"	1061	1046	2.38
40	A"	947	933	0.06
41	A"	828	816	2.26
42	A"	749	738	0.21
43	A"	726	715	5.68
44	A"	252	248	0.01
45	A"	174	171	15.60
46	A"	148	146	2.81
47	A"	96	94	4.46
48	A"	66	65	2.27

Unscaled Zero Point Vibrational Energy (zpe) 34535.2 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 34041.3 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 PBEPBE/6-31G*

A	B	C
0.47092	0.02636	0.02557

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)
S1	-2.425	1.686	0.000
H2	-3.677	1.153	0.000
C3	-1.506	0.082	0.000
H4	-1.789	-0.499	0.895
H5	-1.789	-0.499	-0.895
C6	0.000	0.358	0.000
H7	0.261	0.967	-0.887
H8	0.261	0.967	0.887
C9	0.830	-0.935	0.000
H10	0.562	-1.545	0.885
H11	0.562	-1.545	-0.885
C12	2.345	-0.681	0.000
H13	2.611	-0.070	0.884
H14	2.611	-0.070	-0.884
C15	3.170	-1.973	0.000
H16	2.949	-2.588	0.891
H17	2.949	-2.588	-0.891
H18	4.253	-1.761	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		1.3604	1.8481	2.4448	2.4448	2.7645	2.9181	2.9181	4.1786	4.4884	4.4884	5.3247	5.4060	5.4060	6.6850	6.9237	6.9237	7.5149
H2	1.3604		2.4200	2.6629	2.6629	3.7614	4.0402	4.0402	4.9666	5.1020	5.1020	6.2945	6.4661	6.4661	7.5264	7.6606	7.6606	8.4479
C3	1.8481	2.4200		1.1036	1.1036	1.5314	2.1661	2.1661	2.5480	2.7768	2.7768	3.9261	4.2139	4.2139	5.1080	5.2700	5.2700	6.0470
H4	2.4448	2.6629	1.1036		1.7898	2.1761	3.0861	2.5199	2.8019	2.5736	3.1294	4.2335	4.4208	4.7653	5.2504	5.1782	5.4774	6.2369
H5	2.4448	2.6629	1.1036	1.7898		2.1761	2.5199	3.0861	2.8019	3.1294	2.5736	4.2335	4.7653	4.4208	5.2504	5.4774	5.1782	6.2369
C6	2.7645	3.7614	1.5314	2.1761	2.1761		1.1068	1.1068	1.5363	2.1732	2.1732	2.5648	2.7897	2.7897	3.9349	4.2626	4.2626	4.7517
H7	2.9181	4.0402	2.1661	3.0861	2.5199	1.1068		1.7734	2.1740	3.0892	2.5303	2.8011	3.1201	2.5689	4.2301	4.7984	4.4571	4.9159
H8	2.9181	4.0402	2.1661	2.5199	3.0861	1.1068	1.7734		2.1740	2.5303	3.0892	2.8011	2.5689	3.1201	4.2301	4.4571	4.7984	4.9159
C9	4.1786	4.9666	2.5480	2.8019	2.8019	1.5363	2.1740	2.1740		1.1085	1.1085	1.5357	2.1681	2.1681	2.5600	2.8314	2.8314	3.5212
H10	4.4884	5.1020	2.7768	2.5736	3.1294	2.1732	3.0892	2.5303	1.1085		1.7709	2.1699	2.5246	3.0831	2.7871	2.6047	3.1527	3.8016
H11	4.4884	5.1020	2.7768	3.1294	2.5736	2.1732	2.5303	3.0892	1.1085	1.7709		2.1699	3.0831	2.5246	2.7871	3.1527	2.6047	3.8016
C12	5.3247	6.2945	3.9261	4.2335	4.2335	2.5648	2.8011	2.8011	1.5357	2.1699	2.1699		1.1073	1.1073	1.5329	2.1897	2.1897	2.1925
H13	5.4060	6.4661	4.2139	4.4208	4.7653	2.7897	3.1201	2.5689	2.1681	2.5246	3.0831	1.1073		1.7684	2.1715	2.5406	3.0992	2.5174
H14	5.4060	6.4661	4.2139	4.7653	4.4208	2.7897	2.5689	3.1201	2.1681	3.0831	2.5246	1.1073	1.7684		2.1715	3.0992	2.5406	2.5174
C15	6.6850	7.5264	5.1080	5.2504	5.2504	3.9349	4.2301	4.2301	2.5600	2.7871	2.7871	1.5329	2.1715	2.1715		1.1048	1.1048	1.1034
H16	6.9237	7.6606	5.2700	5.1782	5.4774	4.2626	4.7984	4.4571	2.8314	2.6047	3.1527	2.1897	2.5406	3.0992	1.1048		1.7814	1.7826
H17	6.9237	7.6606	5.2700	5.4774	5.1782	4.2626	4.4571	4.7984	2.8314	3.1527	2.6047	2.1897	3.0992	2.5406	1.1048	1.7814		1.7826
H18	7.5149	8.4479	6.0470	6.2369	6.2369	4.7517	4.9159	4.9159	3.5212	3.8016	3.8016	2.1925	2.5174	2.5174	1.1034	1.7826	1.7826

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	109.229	S1	C3	H5	109.229
S1	C3	C6	109.415	H2	S1	C3	96.738
C3	C6	H7	109.326	C3	C6	H8	109.326
C3	C6	C9	112.322	H4	C3	H5	108.364
H4	C3	C6	110.289	H5	C3	C6	110.289
C6	C9	H10	109.448	C6	C9	H11	109.448
C6	C9	C12	113.211	H7	C6	H8	106.477
H7	C6	C9	109.609	H8	C6	C9	109.609
C9	C12	H13	109.156	C9	C12	H14	109.156
C9	C12	C15	113.075	H10	C9	H11	106.030
H10	C9	C12	109.226	H11	C9	C12	109.226
C12	C15	H16	111.190	C12	C15	H17	111.190
C12	C15	H18	111.496	H13	C12	H14	105.976
H13	C12	C15	109.615	H14	C12	C15	109.615
H16	C15	H17	107.462	H16	C15	H18	107.656
H17	C15	H18	107.656

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.095
2	H	0.102
3	C	-0.439
4	H	0.186
5	H	0.186
6	C	-0.294
7	H	0.166
8	H	0.166
9	C	-0.277
10	H	0.145
11	H	0.145
12	C	-0.280
13	H	0.149
14	H	0.149
15	C	-0.484
16	H	0.157
17	H	0.157
18	H	0.159

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

	x	y	z	Total
	0.336	-1.825	0.000	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.399	3.639	0.000
y	3.639	-51.575	0.000
z	0.000	0.000	-48.248

Traceless
	x	y	z
x	5.513	3.639	0.000
y	3.639	-5.251	0.000
z	0.000	0.000	-0.261

Polar
3z²-r²	-0.523
x²-y²	7.176
xy	3.639
xz	0.000
yz	0.000

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

	x	y	z
x	12.948	-1.998	0.000
y	-1.998	10.705	0.000
z	0.000	0.000	8.620

<r²> (average value of r²) Å²

<r²>	415.470
(<r²>)^1/2	20.383

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

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 (1-Pentanethiol)

using model chemistry: PBEPBE/6-31G*

States and conformations

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