CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-595.546985
Energy at 298.15K	-595.559861
HF Energy	-595.546985
Nuclear repulsion energy	287.497448

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2994	33.52
2	A'	3091	2937	36.44
3	A'	3067	2915	44.18
4	A'	3066	2914	20.25
5	A'	3058	2906	18.56
6	A'	3044	2893	7.91
7	A'	2735	2599	24.06
8	A'	1538	1461	7.19
9	A'	1529	1453	0.34
10	A'	1517	1442	2.18
11	A'	1515	1440	1.40
12	A'	1511	1436	0.52
13	A'	1443	1371	4.24
14	A'	1433	1362	0.33
15	A'	1396	1327	11.56
16	A'	1326	1260	12.43
17	A'	1262	1199	15.73
18	A'	1159	1102	4.58
19	A'	1100	1045	0.15
20	A'	1089	1034	0.94
21	A'	1056	1003	0.64
22	A'	928	882	0.93
23	A'	883	839	2.37
24	A'	767	729	3.51
25	A'	441	419	1.39
26	A'	351	333	0.38
27	A'	249	237	1.32
28	A'	117	111	1.20
29	A"	3150	2993	33.62
30	A"	3143	2987	43.36
31	A"	3114	2959	30.23
32	A"	3098	2944	7.42
33	A"	3076	2923	1.50
34	A"	1529	1453	8.06
35	A"	1349	1282	0.35
36	A"	1348	1281	0.62
37	A"	1302	1238	0.29
38	A"	1237	1175	0.12
39	A"	1100	1046	2.29
40	A"	977	929	0.04
41	A"	853	810	2.07
42	A"	769	730	0.14
43	A"	743	706	5.53
44	A"	255	242	0.03
45	A"	191	181	19.51
46	A"	150	143	1.99
47	A"	100	95	3.49
48	A"	67	64	2.14

Unscaled Zero Point Vibrational Energy (zpe) 35683.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33909.6 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 PBE1PBE/6-31G*

A	B	C
0.47810	0.02677	0.02597

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.407	1.668	0.000
H2	-3.649	1.147	0.000
C3	-1.497	0.082	0.000
H4	-1.775	-0.495	0.888
H5	-1.775	-0.495	-0.888
C6	0.000	0.358	0.000
H7	0.258	0.962	-0.880
H8	0.258	0.962	0.880
C9	0.824	-0.927	0.000
H10	0.559	-1.533	0.879
H11	0.559	-1.533	-0.879
C12	2.328	-0.672	0.000
H13	2.592	-0.066	0.878
H14	2.592	-0.066	-0.878
C15	3.148	-1.957	0.000
H16	2.928	-2.566	0.884
H17	2.928	-2.566	-0.884
H18	4.223	-1.746	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		1.3465	1.8282	2.4222	2.4222	2.7408	2.8946	2.8946	4.1443	4.4513	4.4513	5.2825	5.3642	5.3642	6.6333	6.8689	6.8689	7.4577
H2	1.3465		2.4005	2.6448	2.6448	3.7333	4.0094	4.0094	4.9303	5.0652	5.0652	6.2481	6.4183	6.4183	7.4720	7.6047	7.6047	8.3867
C3	1.8282	2.4005		1.0951	1.0951	1.5225	2.1519	2.1519	2.5313	2.7583	2.7583	3.8995	4.1854	4.1854	5.0732	5.2331	5.2331	6.0055
H4	2.4222	2.6448	1.0951		1.7757	2.1605	3.0634	2.5018	2.7806	2.5542	3.1057	4.2025	4.3887	4.7305	5.2119	5.1395	5.4365	6.1914
H5	2.4222	2.6448	1.0951	1.7757		2.1605	2.5018	3.0634	2.7806	3.1057	2.5542	4.2025	4.7305	4.3887	5.2119	5.4365	5.1395	6.1914
C6	2.7408	3.7333	1.5225	2.1605	2.1605		1.0983	1.0983	1.5262	2.1583	2.1583	2.5461	2.7695	2.7695	3.9072	4.2318	4.2318	4.7181
H7	2.8946	4.0094	2.1519	3.0634	2.5018	1.0983		1.7601	2.1591	3.0670	2.5125	2.7804	3.0975	2.5504	4.2003	4.7635	4.4247	4.8812
H8	2.8946	4.0094	2.1519	2.5018	3.0634	1.0983	1.7601		2.1591	2.5125	3.0670	2.7804	2.5504	3.0975	4.2003	4.4247	4.7635	4.8812
C9	4.1443	4.9303	2.5313	2.7806	2.7806	1.5262	2.1591	2.1591		1.0999	1.0999	1.5258	2.1535	2.1535	2.5419	2.8104	2.8104	3.4963
H10	4.4513	5.0652	2.7583	2.5542	3.1057	2.1583	3.0670	2.5125	1.0999		1.7579	2.1551	2.5071	3.0612	2.7672	2.5853	3.1293	3.7743
H11	4.4513	5.0652	2.7583	3.1057	2.5542	2.1583	2.5125	3.0670	1.0999	1.7579		2.1551	3.0612	2.5071	2.7672	3.1293	2.5853	3.7743
C12	5.2825	6.2481	3.8995	4.2025	4.2025	2.5461	2.7804	2.7804	1.5258	2.1551	2.1551		1.0988	1.0988	1.5234	2.1747	2.1747	2.1777
H13	5.3642	6.4183	4.1854	4.3887	4.7305	2.7695	3.0975	2.5504	2.1535	2.5071	3.0612	1.0988		1.7554	2.1569	2.5226	3.0771	2.5003
H14	5.3642	6.4183	4.1854	4.7305	4.3887	2.7695	2.5504	3.0975	2.1535	3.0612	2.5071	1.0988	1.7554		2.1569	3.0771	2.5226	2.5003
C15	6.6333	7.4720	5.0732	5.2119	5.2119	3.9072	4.2003	4.2003	2.5419	2.7672	2.7672	1.5234	2.1569	2.1569		1.0965	1.0965	1.0953
H16	6.8689	7.6047	5.2331	5.1395	5.4365	4.2318	4.7635	4.4247	2.8104	2.5853	3.1293	2.1747	2.5226	3.0771	1.0965		1.7686	1.7695
H17	6.8689	7.6047	5.2331	5.4365	5.1395	4.2318	4.4247	4.7635	2.8104	3.1293	2.5853	2.1747	3.0771	2.5226	1.0965	1.7686		1.7695
H18	7.4577	8.3867	6.0055	6.1914	6.1914	4.7181	4.8812	4.8812	3.4963	3.7743	3.7743	2.1777	2.5003	2.5003	1.0953	1.7695	1.7695

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	109.334	S1	C3	H5	109.334
S1	C3	C6	109.431	H2	S1	C3	97.086
C3	C6	H7	109.320	C3	C6	H8	109.320
C3	C6	C9	112.259	H4	C3	H5	108.347
H4	C3	C6	110.186	H5	C3	C6	110.186
C6	C9	H10	109.468	C6	C9	H11	109.468
C6	C9	C12	113.080	H7	C6	H8	106.509
H7	C6	C9	109.633	H8	C6	C9	109.633
C9	C12	H13	109.193	C9	C12	H14	109.193
C9	C12	C15	112.951	H10	C9	H11	106.084
H10	C9	C12	109.250	H11	C9	C12	109.250
C12	C15	H16	111.163	C12	C15	H17	111.163
C12	C15	H18	111.477	H13	C12	H14	106.031
H13	C12	C15	109.618	H14	C12	C15	109.618
H16	C15	H17	107.504	H16	C15	H18	107.672
H17	C15	H18	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	S	-0.087
2	H	0.106
3	C	-0.478
4	H	0.202
5	H	0.202
6	C	-0.334
7	H	0.184
8	H	0.184
9	C	-0.312
10	H	0.163
11	H	0.163
12	C	-0.317
13	H	0.166
14	H	0.166
15	C	-0.521
16	H	0.170
17	H	0.170
18	H	0.174

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

	x	y	z	Total
	0.303	-1.839	0.000	1.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.278	3.671	0.000
y	3.671	-51.572	0.000
z	0.000	0.000	-48.107

Traceless
	x	y	z
x	5.561	3.671	0.000
y	3.671	-5.379	0.000
z	0.000	0.000	-0.182

Polar
3z²-r²	-0.364
x²-y²	7.293
xy	3.671
xz	0.000
yz	0.000

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

	x	y	z
x	12.348	-1.803	0.000
y	-1.803	10.340	0.000
z	0.000	0.000	8.452

<r²> (average value of r²) Å²

<r²>	409.537
(<r²>)^1/2	20.237

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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