CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-595.876247
Energy at 298.15K	-595.889138
HF Energy	-595.876247
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2985	37.82
2	A'	3089	2930	36.57
3	A'	3064	2906	41.53
4	A'	3063	2905	28.42
5	A'	3055	2898	20.23
6	A'	3042	2885	10.70
7	A'	2818	2673	28.07
8	A'	1539	1460	6.68
9	A'	1531	1453	0.45
10	A'	1522	1443	3.31
11	A'	1520	1442	0.38
12	A'	1516	1438	0.43
13	A'	1454	1380	4.13
14	A'	1449	1374	0.77
15	A'	1411	1338	11.29
16	A'	1345	1276	12.58
17	A'	1281	1215	14.74
18	A'	1162	1103	4.65
19	A'	1095	1038	0.23
20	A'	1086	1031	0.75
21	A'	1053	999	0.56
22	A'	931	883	0.65
23	A'	898	852	2.71
24	A'	764	724	3.68
25	A'	449	426	1.52
26	A'	358	339	0.42
27	A'	254	241	1.39
28	A'	122	116	1.24
29	A"	3148	2986	34.62
30	A"	3138	2977	53.47
31	A"	3111	2951	33.82
32	A"	3096	2937	7.78
33	A"	3075	2917	2.05
34	A"	1534	1455	8.02
35	A"	1362	1292	0.65
36	A"	1360	1290	0.46
37	A"	1313	1245	0.29
38	A"	1243	1179	0.13
39	A"	1113	1056	1.83
40	A"	987	936	0.05
41	A"	858	813	1.76
42	A"	768	729	0.10
43	A"	738	700	4.62
44	A"	234	222	0.30
45	A"	215	204	22.32
46	A"	149	141	1.48
47	A"	91	87	0.30
48	A"	57	54	2.73

Unscaled Zero Point Vibrational Energy (zpe) 35803.1 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 33959.3 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 wB97X-D/6-31G*

A	B	C
0.47897	0.02664	0.02584

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.449	1.632	0.000
H2	-3.679	1.089	0.000
C3	-1.498	0.064	0.000
H4	-1.765	-0.518	0.887
H5	-1.765	-0.518	-0.887
C6	0.000	0.363	0.000
H7	0.251	0.968	-0.881
H8	0.251	0.968	0.881
C9	0.844	-0.914	0.000
H10	0.588	-1.521	0.879
H11	0.588	-1.521	-0.879
C12	2.350	-0.638	0.000
H13	2.605	-0.031	0.878
H14	2.605	-0.031	-0.878
C15	3.187	-1.917	0.000
H16	2.971	-2.527	0.885
H17	2.971	-2.527	-0.885
H18	4.259	-1.694	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		1.3446	1.8333	2.4241	2.4241	2.7580	2.9165	2.9165	4.1624	4.4651	4.4651	5.3082	5.3925	5.3925	6.6600	6.8889	6.8889	7.4871
H2	1.3446		2.4091	2.6515	2.6515	3.7495	4.0292	4.0292	4.9466	5.0782	5.0782	6.2707	6.4430	6.4430	7.4947	7.6210	7.6210	8.4114
C3	1.8333	2.4091		1.0942	1.0942	1.5278	2.1572	2.1572	2.5387	2.7639	2.7639	3.9115	4.1976	4.1976	5.0869	5.2417	5.2417	6.0198
H4	2.4241	2.6515	1.0942		1.7746	2.1630	3.0658	2.5047	2.7845	2.5579	3.1087	4.2109	4.3974	4.7386	5.2219	5.1450	5.4416	6.2016
H5	2.4241	2.6515	1.0942	1.7746		2.1630	2.5047	3.0658	2.7845	3.1087	2.5579	4.2109	4.7386	4.3974	5.2219	5.4416	5.1450	6.2016
C6	2.7580	3.7495	1.5278	2.1630	2.1630		1.0977	1.0977	1.5307	2.1609	2.1609	2.5540	2.7774	2.7774	3.9185	4.2383	4.2383	4.7298
H7	2.9165	4.0292	2.1572	3.0658	2.5047	1.0977		1.7613	2.1608	3.0673	2.5121	2.7854	3.1038	2.5572	4.2091	4.7676	4.4287	4.8913
H8	2.9165	4.0292	2.1572	2.5047	3.0658	1.0977	1.7613		2.1608	2.5121	3.0673	2.7854	2.5572	3.1038	4.2091	4.4287	4.7676	4.8913
C9	4.1624	4.9466	2.5387	2.7845	2.7845	1.5307	2.1608	2.1608		1.0993	1.0993	1.5301	2.1567	2.1567	2.5483	2.8123	2.8123	3.5026
H10	4.4651	5.0782	2.7639	2.5579	3.1087	2.1609	3.0673	2.5121	1.0993		1.7589	2.1581	2.5083	3.0629	2.7724	2.5871	3.1314	3.7791
H11	4.4651	5.0782	2.7639	3.1087	2.5579	2.1609	2.5121	3.0673	1.0993	1.7589		2.1581	3.0629	2.5083	2.7724	3.1314	2.5871	3.7791
C12	5.3082	6.2707	3.9115	4.2109	4.2109	2.5540	2.7854	2.7854	1.5301	2.1581	2.1581		1.0980	1.0980	1.5284	2.1763	2.1763	2.1819
H13	5.3925	6.4430	4.1976	4.3974	4.7386	2.7774	3.1038	2.5572	2.1567	2.5083	3.0629	1.0980		1.7567	2.1601	2.5225	3.0776	2.5045
H14	5.3925	6.4430	4.1976	4.7386	4.3974	2.7774	2.5572	3.1038	2.1567	3.0629	2.5083	1.0980	1.7567		2.1601	3.0776	2.5225	2.5045
C15	6.6600	7.4947	5.0869	5.2219	5.2219	3.9185	4.2091	4.2091	2.5483	2.7724	2.7724	1.5284	2.1601	2.1601		1.0961	1.0961	1.0948
H16	6.8889	7.6210	5.2417	5.1450	5.4416	4.2383	4.7676	4.4287	2.8123	2.5871	3.1314	2.1763	2.5225	3.0776	1.0961		1.7697	1.7702
H17	6.8889	7.6210	5.2417	5.4416	5.1450	4.2383	4.4287	4.7676	2.8123	3.1314	2.5871	2.1763	3.0776	2.5225	1.0961	1.7697		1.7702
H18	7.4871	8.4114	6.0198	6.2016	6.2016	4.7298	4.8913	4.8913	3.5026	3.7791	3.7791	2.1819	2.5045	2.5045	1.0948	1.7702	1.7702

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	109.179	S1	C3	H5	109.179
S1	C3	C6	109.948	H2	S1	C3	97.397
C3	C6	H7	109.409	C3	C6	H8	109.409
C3	C6	C9	112.207	H4	C3	H5	108.369
H4	C3	C6	110.067	H5	C3	C6	110.067
C6	C9	H10	109.399	C6	C9	H11	109.399
C6	C9	C12	113.108	H7	C6	H8	106.698
H7	C6	C9	109.482	H8	C6	C9	109.482
C9	C12	H13	109.187	C9	C12	H14	109.187
C9	C12	C15	112.853	H10	C9	H11	106.264
H10	C9	C12	109.221	H11	C9	C12	109.221
C12	C15	H16	110.963	C12	C15	H17	110.963
C12	C15	H18	111.494	H13	C12	H14	106.248
H13	C12	C15	109.575	H14	C12	C15	109.575
H16	C15	H17	107.655	H16	C15	H18	107.800
H17	C15	H18	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	S	-0.090
2	H	0.100
3	C	-0.447
4	H	0.191
5	H	0.191
6	C	-0.310
7	H	0.172
8	H	0.172
9	C	-0.291
10	H	0.151
11	H	0.151
12	C	-0.295
13	H	0.156
14	H	0.156
15	C	-0.496
16	H	0.161
17	H	0.161
18	H	0.166

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

	x	y	z	Total
	0.350	-1.837	0.000	1.870
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.448	3.885	0.000
y	3.885	-51.424	0.000
z	0.000	0.000	-48.027

Traceless
	x	y	z
x	5.278	3.885	0.000
y	3.885	-5.187	0.000
z	0.000	0.000	-0.091

Polar
3z²-r²	-0.181
x²-y²	6.977
xy	3.885
xz	0.000
yz	0.000

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

	x	y	z
x	12.304	-1.685	0.000
y	-1.685	10.233	0.000
z	0.000	0.000	8.513

<r²> (average value of r²) Å²

<r²>	411.193
(<r²>)^1/2	20.278

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

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