CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-593.740592
Energy at 298.15K	-593.753747
Nuclear repulsion energy	285.111031

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2945	83.25
2	A'	3267	2941	45.21
3	A'	3215	2894	44.26
4	A'	3196	2878	14.24
5	A'	3189	2871	98.56
6	A'	3183	2866	21.69
7	A'	2664	2399	40.07
8	A'	1663	1497	12.88
9	A'	1653	1488	0.79
10	A'	1647	1483	1.28
11	A'	1645	1481	1.64
12	A'	1638	1474	3.58
13	A'	1566	1410	6.46
14	A'	1541	1388	0.03
15	A'	1519	1368	10.54
16	A'	1457	1312	21.75
17	A'	1398	1259	12.13
18	A'	1239	1115	8.19
19	A'	1157	1042	0.11
20	A'	1148	1034	0.44
21	A'	1100	991	0.57
22	A'	979	881	1.01
23	A'	917	825	5.13
24	A'	744	670	12.42
25	A'	470	423	2.90
26	A'	368	332	0.35
27	A'	263	237	2.37
28	A'	123	111	1.50
29	A"	3337	3005	45.50
30	A"	3275	2948	182.36
31	A"	3265	2940	0.89
32	A"	3238	2915	13.81
33	A"	3218	2897	1.79
34	A"	1647	1483	9.94
35	A"	1454	1309	0.73
36	A"	1449	1305	0.47
37	A"	1411	1271	0.14
38	A"	1350	1215	0.03
39	A"	1198	1078	0.88
40	A"	1062	956	0.01
41	A"	930	838	1.58
42	A"	841	757	0.32
43	A"	806	726	5.71
44	A"	252	227	0.05
45	A"	185	167	26.47
46	A"	147	132	2.63
47	A"	106	95	4.88
48	A"	66	60	2.34

Unscaled Zero Point Vibrational Energy (zpe) 37726.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 33969.3 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 HF/SDD

A	B	C
0.47463	0.02616	0.02537

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.468	1.658	0.000
H2	-3.722	1.150	0.000
C3	-1.500	0.040	0.000
H4	-1.780	-0.518	0.880
H5	-1.780	-0.518	-0.880
C6	0.000	0.348	0.000
H7	0.245	0.946	-0.872
H8	0.245	0.946	0.872
C9	0.851	-0.934	0.000
H10	0.603	-1.535	0.872
H11	0.603	-1.535	-0.872
C12	2.361	-0.642	0.000
H13	2.610	-0.041	0.871
H14	2.610	-0.041	-0.871
C15	3.214	-1.920	0.000
H16	3.009	-2.526	0.877
H17	3.009	-2.526	-0.877
H18	4.273	-1.684	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		1.3528	1.8853	2.4464	2.4464	2.7938	2.9369	2.9369	4.2112	4.5149	4.5149	5.3485	5.4248	5.4248	6.7147	6.9471	6.9471	7.5240
H2	1.3528		2.4834	2.7073	2.7073	3.8070	4.0662	4.0662	5.0254	5.1645	5.1645	6.3412	6.5013	6.5013	7.5850	7.7186	7.7186	8.4824
C3	1.8853	2.4834		1.0792	1.0792	1.5316	2.1508	2.1508	2.5451	2.7684	2.7684	3.9211	4.2023	4.2023	5.1056	5.2613	5.2613	6.0254
H4	2.4464	2.7073	1.0792		1.7606	2.1666	3.0518	2.4986	2.8054	2.5907	3.1277	4.2355	4.4158	4.7504	5.2614	5.1923	5.4817	6.2270
H5	2.4464	2.7073	1.0792	1.7606		2.1666	2.4986	3.0518	2.8054	3.1277	2.5907	4.2355	4.7504	4.4158	5.2614	5.4817	5.1923	6.2270
C6	2.7938	3.8070	1.5316	2.1666	2.1666		1.0851	1.0851	1.5391	2.1609	2.1609	2.5602	2.7789	2.7789	3.9339	4.2520	4.2520	4.7319
H7	2.9369	4.0662	2.1508	3.0518	2.4986	1.0851		1.7442	2.1593	3.0534	2.5062	2.7855	3.0995	2.5629	4.2179	4.7696	4.4372	4.8893
H8	2.9369	4.0662	2.1508	2.4986	3.0518	1.0851	1.7442		2.1593	2.5062	3.0534	2.7855	2.5629	3.0995	4.2179	4.4372	4.7696	4.8893
C9	4.2112	5.0254	2.5451	2.8054	2.8054	1.5391	2.1593	2.1593		1.0875	1.0875	1.5382	2.1564	2.1564	2.5605	2.8208	2.8208	3.5034
H10	4.5149	5.1645	2.7684	2.5907	3.1277	2.1609	3.0534	2.5062	1.0875		1.7442	2.1563	2.5017	3.0491	2.7798	2.6017	3.1352	3.7754
H11	4.5149	5.1645	2.7684	3.1277	2.5907	2.1609	2.5062	3.0534	1.0875	1.7442		2.1563	3.0491	2.5017	2.7798	3.1352	2.6017	3.7754
C12	5.3485	6.3412	3.9211	4.2355	4.2355	2.5602	2.7855	2.7855	1.5382	2.1563	2.1563		1.0867	1.0867	1.5369	2.1768	2.1768	2.1778
H13	5.4248	6.5013	4.2023	4.4158	4.7504	2.7789	3.0995	2.5629	2.1564	2.5017	3.0491	1.0867		1.7420	2.1572	2.5161	3.0639	2.4948
H14	5.4248	6.5013	4.2023	4.7504	4.4158	2.7789	2.5629	3.0995	2.1564	3.0491	2.5017	1.0867	1.7420		2.1572	3.0639	2.5161	2.4948
C15	6.7147	7.5850	5.1056	5.2614	5.2614	3.9339	4.2179	4.2179	2.5605	2.7798	2.7798	1.5369	2.1572	2.1572		1.0857	1.0857	1.0850
H16	6.9471	7.7186	5.2613	5.1923	5.4817	4.2520	4.7696	4.4372	2.8208	2.6017	3.1352	2.1768	2.5161	3.0639	1.0857		1.7547	1.7542
H17	6.9471	7.7186	5.2613	5.4817	5.1923	4.2520	4.4372	4.7696	2.8208	3.1352	2.6017	2.1768	3.0639	2.5161	1.0857	1.7547		1.7542
H18	7.5240	8.4824	6.0254	6.2270	6.2270	4.7319	4.8893	4.8893	3.5034	3.7754	3.7754	2.1778	2.4948	2.4948	1.0850	1.7542	1.7542

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	108.116	S1	C3	H5	108.116
S1	C3	C6	109.260	H2	S1	C3	98.826
C3	C6	H7	109.376	C3	C6	H8	109.376
C3	C6	C9	111.960	H4	C3	H5	109.309
H4	C3	C6	110.975	H5	C3	C6	110.975
C6	C9	H10	109.507	C6	C9	H11	109.507
C6	C9	C12	112.600	H7	C6	H8	106.964
H7	C6	C9	109.518	H8	C6	C9	109.518
C9	C12	H13	109.261	C9	C12	H14	109.261
C9	C12	C15	112.743	H10	C9	H11	106.628
H10	C9	C12	109.209	H11	C9	C12	109.209
C12	C15	H16	111.030	C12	C15	H17	111.030
C12	C15	H18	111.155	H13	C12	H14	106.553
H13	C12	C15	109.417	H14	C12	C15	109.417
H16	C15	H17	107.817	H16	C15	H18	107.829
H17	C15	H18	107.829

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	S	-0.054
2	H	0.071
3	C	-0.604
4	H	0.217
5	H	0.217
6	C	-0.220
7	H	0.176
8	H	0.176
9	C	-0.265
10	H	0.150
11	H	0.150
12	C	-0.271
13	H	0.157
14	H	0.157
15	C	-0.580
16	H	0.170
17	H	0.170
18	H	0.183

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

	x	y	z	Total
	0.399	-2.134	0.000	2.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.916	4.551	0.000
y	4.551	-53.738	0.000
z	0.000	0.000	-48.776

Traceless
	x	y	z
x	5.342	4.551	0.000
y	4.551	-6.393	0.000
z	0.000	0.000	1.051

Polar
3z²-r²	2.102
x²-y²	7.823
xy	4.551
xz	0.000
yz	0.000

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

	x	y	z
x	11.900	-1.863	0.000
y	-1.863	10.088	0.000
z	0.000	0.000	7.426

<r²> (average value of r²) Å²

<r²>	418.799
(<r²>)^1/2	20.465

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

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

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