CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-587.216144
Energy at 298.15K	-587.229216
Nuclear repulsion energy	286.631188

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3063	2.07
2	A'	3608	2946	11.95
3	A'	3606	2944	0.01
4	A'	3602	2941	0.16
5	A'	3583	2926	3.08
6	A'	3568	2913	2.66
7	A'	3275	2674	16.99
8	A'	1852	1512	0.29
9	A'	1848	1509	0.72
10	A'	1840	1502	0.57
11	A'	1828	1493	0.25
12	A'	1824	1489	0.55
13	A'	1753	1432	0.09
14	A'	1735	1417	0.26
15	A'	1680	1372	8.19
16	A'	1590	1298	2.55
17	A'	1499	1224	35.87
18	A'	1349	1102	3.65
19	A'	1271	1038	1.32
20	A'	1264	1032	0.12
21	A'	1232	1006	0.52
22	A'	1127	920	3.03
23	A'	1079	881	2.84
24	A'	972	793	0.82
25	A'	497	406	0.73
26	A'	394	322	0.21
27	A'	283	231	0.51
28	A'	131	107	0.44
29	A"	3752	3063	3.99
30	A"	3729	3045	11.08
31	A"	3721	3038	0.02
32	A"	3713	3031	0.20
33	A"	3699	3021	4.21
34	A"	1838	1501	1.89
35	A"	1572	1284	0.02
36	A"	1570	1282	0.06
37	A"	1531	1250	0.00
38	A"	1463	1195	0.12
39	A"	1298	1060	0.06
40	A"	1147	936	0.42
41	A"	997	814	0.21
42	A"	887	725	0.17
43	A"	843	688	4.18
44	A"	254	208	0.04
45	A"	204	166	11.03
46	A"	150	123	0.19
47	A"	109	89	1.65
48	A"	69	56	0.34

Unscaled Zero Point Vibrational Energy (zpe) 42293.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 34532.8 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/STO-3G

A	B	C
0.48129	0.02640	0.02561

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.467	1.613	0.000
H2	-3.658	1.019	0.000
C3	-1.516	0.078	0.000
H4	-1.759	-0.522	0.876
H5	-1.759	-0.522	-0.876
C6	0.000	0.376	0.000
H7	0.250	0.971	-0.876
H8	0.250	0.971	0.876
C9	0.848	-0.916	0.000
H10	0.597	-1.512	0.876
H11	0.597	-1.512	-0.876
C12	2.365	-0.622	0.000
H13	2.615	-0.026	0.876
H14	2.615	-0.026	-0.876
C15	3.212	-1.909	0.000
H16	3.000	-2.510	0.880
H17	3.000	-2.510	-0.880
H18	4.271	-1.669	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		1.3304	1.8062	2.4140	2.4140	2.7602	2.9267	2.9267	4.1699	4.4631	4.4631	5.3239	5.4115	5.4115	6.6832	6.9040	6.9040	7.4953
H2	1.3304		2.3394	2.5971	2.5971	3.7137	4.0053	4.0053	4.9035	5.0270	5.0270	6.2419	6.4191	6.4191	7.4680	7.5863	7.5863	8.3721
C3	1.8062	2.3394		1.0892	1.0892	1.5449	2.1647	2.1647	2.5643	2.7851	2.7851	3.9432	4.2240	4.2240	5.1289	5.2787	5.2787	6.0451
H4	2.4140	2.5971	1.0892		1.7517	2.1608	3.0561	2.5041	2.7787	2.5556	3.0984	4.2173	4.4025	4.7382	5.2356	5.1581	5.4486	6.2011
H5	2.4140	2.5971	1.0892	1.7517		2.1608	2.5041	3.0561	2.7787	3.0984	2.5556	4.2173	4.7382	4.4025	5.2356	5.4486	5.1581	6.2011
C6	2.7602	3.7137	1.5449	2.1608	2.1608		1.0886	1.0886	1.5453	2.1645	2.1645	2.5666	2.7869	2.7869	3.9421	4.2545	4.2545	4.7354
H7	2.9267	4.0053	2.1647	3.0561	2.5041	1.0886		1.7520	2.1649	3.0584	2.5069	2.7886	3.1073	2.5664	4.2235	4.7709	4.4361	4.8892
H8	2.9267	4.0053	2.1647	2.5041	3.0561	1.0886	1.7520		2.1649	2.5069	3.0584	2.7886	2.5664	3.1073	4.2235	4.4361	4.7709	4.8892
C9	4.1699	4.9035	2.5643	2.7787	2.7787	1.5453	2.1649	2.1649		1.0885	1.0885	1.5449	2.1636	2.1636	2.5645	2.8188	2.8188	3.5052
H10	4.4631	5.0270	2.7851	2.5556	3.0984	2.1645	3.0584	2.5069	1.0885		1.7519	2.1641	2.5057	3.0573	2.7869	2.6024	3.1392	3.7808
H11	4.4631	5.0270	2.7851	3.0984	2.5556	2.1645	2.5069	3.0584	1.0885	1.7519		2.1641	3.0573	2.5057	2.7869	3.1392	2.6024	3.7808
C12	5.3239	6.2419	3.9432	4.2173	4.2173	2.5666	2.7886	2.7886	1.5449	2.1641	2.1641		1.0885	1.0885	1.5411	2.1772	2.1772	2.1750
H13	5.4115	6.4191	4.2240	4.4025	4.7382	2.7869	3.1073	2.5664	2.1636	2.5057	3.0573	1.0885		1.7517	2.1608	2.5131	3.0655	2.4916
H14	5.4115	6.4191	4.2240	4.7382	4.4025	2.7869	2.5664	3.1073	2.1636	3.0573	2.5057	1.0885	1.7517		2.1608	3.0655	2.5131	2.4916
C15	6.6832	7.4680	5.1289	5.2356	5.2356	3.9421	4.2235	4.2235	2.5645	2.7869	2.7869	1.5411	2.1608	2.1608		1.0860	1.0860	1.0860
H16	6.9040	7.5863	5.2787	5.1581	5.4486	4.2545	4.7709	4.4361	2.8188	2.6024	3.1392	2.1772	2.5131	3.0655	1.0860		1.7593	1.7599
H17	6.9040	7.5863	5.2787	5.4486	5.1581	4.2545	4.4361	4.7709	2.8188	3.1392	2.6024	2.1772	3.0655	2.5131	1.0860	1.7593		1.7599
H18	7.4953	8.3721	6.0451	6.2011	6.2011	4.7354	4.8892	4.8892	3.5052	3.7808	3.7808	2.1750	2.4916	2.4916	1.0860	1.7599	1.7599

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	110.514	S1	C3	H5	110.514
S1	C3	C6	110.662	H2	S1	C3	95.254
C3	C6	H7	109.348	C3	C6	H8	109.348
C3	C6	C9	112.163	H4	C3	H5	107.053
H4	C3	C6	109.004	H5	C3	C6	109.004
C6	C9	H10	109.310	C6	C9	H11	109.310
C6	C9	C12	112.313	H7	C6	H8	107.173
H7	C6	C9	109.340	H8	C6	C9	109.340
C9	C12	H13	109.265	C9	C12	H14	109.265
C9	C12	C15	112.406	H10	C9	H11	107.171
H10	C9	C12	109.301	H11	C9	C12	109.301
C12	C15	H16	110.750	C12	C15	H17	110.750
C12	C15	H18	110.574	H13	C12	H14	107.149
H13	C12	C15	109.308	H14	C12	C15	109.308
H16	C15	H17	108.190	H16	C15	H18	108.241
H17	C15	H18	108.241

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.105
2	H	-0.044
3	C	-0.187
4	H	0.055
5	H	0.055
6	C	-0.099
7	H	0.055
8	H	0.055
9	C	-0.098
10	H	0.050
11	H	0.050
12	C	-0.094
13	H	0.052
14	H	0.052
15	C	-0.178
16	H	0.057
17	H	0.057
18	H	0.058

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

	x	y	z	Total
	-0.078	-0.975	0.000	0.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.430	2.227	0.000
y	2.227	-46.756	0.000
z	0.000	0.000	-44.083

Traceless
	x	y	z
x	2.989	2.227	0.000
y	2.227	-3.499	0.000
z	0.000	0.000	0.510

Polar
3z²-r²	1.020
x²-y²	4.326
xy	2.227
xz	0.000
yz	0.000

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

	x	y	z
x	6.366	-0.814	0.000
y	-0.814	5.008	0.000
z	0.000	0.000	3.842

<r²> (average value of r²) Å²

<r²>	411.901
(<r²>)^1/2	20.295

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

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

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