CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-593.860824
Energy at 298.15K	-593.874052
Nuclear repulsion energy	287.563029

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2931	58.79
2	A'	3221	2908	43.94
3	A'	3187	2877	38.86
4	A'	3178	2868	35.05
5	A'	3172	2863	39.32
6	A'	3163	2855	9.98
7	A'	2889	2608	19.85
8	A'	1641	1481	3.70
9	A'	1632	1473	0.03
10	A'	1623	1465	4.44
11	A'	1621	1463	0.17
12	A'	1618	1460	0.03
13	A'	1555	1403	0.18
14	A'	1550	1399	2.98
15	A'	1510	1363	13.49
16	A'	1438	1298	13.43
17	A'	1366	1233	21.07
18	A'	1231	1111	3.82
19	A'	1136	1026	0.13
20	A'	1133	1022	0.26
21	A'	1096	989	0.50
22	A'	972	877	0.11
23	A'	951	859	3.41
24	A'	801	723	6.30
25	A'	471	425	1.56
26	A'	371	335	0.31
27	A'	266	240	1.39
28	A'	124	112	1.21
29	A"	3277	2958	39.94
30	A"	3244	2928	106.38
31	A"	3228	2913	22.02
32	A"	3206	2894	10.02
33	A"	3187	2876	1.16
34	A"	1627	1469	5.32
35	A"	1448	1307	0.44
36	A"	1447	1306	0.56
37	A"	1400	1264	0.10
38	A"	1332	1202	0.18
39	A"	1185	1069	1.30
40	A"	1045	943	0.04
41	A"	910	822	0.91
42	A"	816	736	0.04
43	A"	784	708	2.59
44	A"	264	238	0.05
45	A"	205	185	18.90
46	A"	152	137	2.00
47	A"	108	97	3.38
48	A"	69	62	2.10

Unscaled Zero Point Vibrational Energy (zpe) 37544.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33888.0 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/6-31G**

A	B	C
0.48425	0.02662	0.02583

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.444	1.631	0.000
H2	-3.665	1.109	0.000
C3	-1.498	0.066	0.000
H4	-1.767	-0.507	0.878
H5	-1.767	-0.507	-0.878
C6	0.000	0.363	0.000
H7	0.247	0.963	-0.872
H8	0.247	0.963	0.872
C9	0.841	-0.915	0.000
H10	0.586	-1.516	0.872
H11	0.586	-1.516	-0.872
C12	2.345	-0.641	0.000
H13	2.601	-0.040	0.871
H14	2.601	-0.040	-0.871
C15	3.185	-1.917	0.000
H16	2.977	-2.524	0.877
H17	2.977	-2.524	-0.877
H18	4.246	-1.689	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		1.3274	1.8281	2.4083	2.4083	2.7533	2.9071	2.9071	4.1562	4.4546	4.4546	5.3008	5.3855	5.3855	6.6535	6.8856	6.8856	7.4682
H2	1.3274		2.4041	2.6423	2.6423	3.7397	4.0106	4.0106	4.9392	5.0711	5.0711	6.2594	6.4294	6.4294	7.4878	7.6203	7.6203	8.3905
C3	1.8281	2.4041		1.0830	1.0830	1.5272	2.1474	2.1474	2.5367	2.7581	2.7581	3.9081	4.1921	4.1921	5.0855	5.2441	5.2441	6.0062
H4	2.4083	2.6423	1.0830		1.7568	2.1569	3.0471	2.4938	2.7824	2.5605	3.1014	4.2078	4.3934	4.7288	5.2232	5.1548	5.4456	6.1909
H5	2.4083	2.6423	1.0830	1.7568		2.1569	2.4938	3.0471	2.7824	3.1014	2.5605	4.2078	4.7288	4.3934	5.2232	5.4456	5.1548	6.1909
C6	2.7533	3.7397	1.5272	2.1569	2.1569		1.0872	1.0872	1.5301	2.1528	2.1528	2.5511	2.7725	2.7725	3.9167	4.2381	4.2381	4.7156
H7	2.9071	4.0106	2.1474	3.0471	2.4938	1.0872		1.7448	2.1542	3.0498	2.5019	2.7809	3.0959	2.5585	4.2049	4.7607	4.4275	4.8764
H8	2.9071	4.0106	2.1474	2.4938	3.0471	1.0872	1.7448		2.1542	2.5019	3.0498	2.7809	2.5585	3.0959	4.2049	4.4275	4.7607	4.8764
C9	4.1562	4.9392	2.5367	2.7824	2.7824	1.5301	2.1542	2.1542		1.0890	1.0890	1.5295	2.1501	2.1501	2.5488	2.8137	2.8137	3.4917
H10	4.4546	5.0711	2.7581	2.5605	3.1014	2.1528	3.0498	2.5019	1.0890		1.7434	2.1502	2.4982	3.0458	2.7703	2.5944	3.1288	3.7664
H11	4.4546	5.0711	2.7581	3.1014	2.5605	2.1528	2.5019	3.0498	1.0890	1.7434		2.1502	3.0458	2.4982	2.7703	3.1288	2.5944	3.7664
C12	5.3008	6.2594	3.9081	4.2078	4.2078	2.5511	2.7809	2.7809	1.5295	2.1502	2.1502		1.0882	1.0882	1.5277	2.1711	2.1711	2.1703
H13	5.3855	6.4294	4.1921	4.3934	4.7288	2.7725	3.0959	2.5585	2.1501	2.4982	3.0458	1.0882		1.7415	2.1499	2.5117	3.0601	2.4863
H14	5.3855	6.4294	4.1921	4.7288	4.3934	2.7725	2.5585	3.0959	2.1501	3.0458	2.4982	1.0882	1.7415		2.1499	3.0601	2.5117	2.4863
C15	6.6535	7.4878	5.0855	5.2232	5.2232	3.9167	4.2049	4.2049	2.5488	2.7703	2.7703	1.5277	2.1499	2.1499		1.0865	1.0865	1.0855
H16	6.8856	7.6203	5.2441	5.1548	5.4456	4.2381	4.7607	4.4275	2.8137	2.5944	3.1288	2.1711	2.5117	3.0601	1.0865		1.7545	1.7542
H17	6.8856	7.6203	5.2441	5.4456	5.1548	4.2381	4.4275	4.7607	2.8137	3.1288	2.5944	2.1711	3.0601	2.5117	1.0865	1.7545		1.7542
H18	7.4682	8.3905	6.0062	6.1909	6.1909	4.7156	4.8764	4.8764	3.4917	3.7664	3.7664	2.1703	2.4863	2.4863	1.0855	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	108.933	S1	C3	H5	108.933
S1	C3	C6	109.961	H2	S1	C3	98.004
C3	C6	H7	109.287	C3	C6	H8	109.287
C3	C6	C9	112.140	H4	C3	H5	108.404
H4	C3	C6	110.285	H5	C3	C6	110.285
C6	C9	H10	109.404	C6	C9	H11	109.404
C6	C9	C12	112.982	H7	C6	H8	106.732
H7	C6	C9	109.623	H8	C6	C9	109.623
C9	C12	H13	109.287	C9	C12	H14	109.287
C9	C12	C15	112.961	H10	C9	H11	106.343
H10	C9	C12	109.245	H11	C9	C12	109.245
C12	C15	H16	111.180	C12	C15	H17	111.180
C12	C15	H18	111.173	H13	C12	H14	106.299
H13	C12	C15	109.395	H14	C12	C15	109.395
H16	C15	H17	107.680	H16	C15	H18	107.729
H17	C15	H18	107.729

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	S	-0.018	-0.395
2	H	0.043	0.213
3	C	-0.366	-0.102
4	H	0.146	0.069
5	H	0.146	0.069
6	C	-0.229	0.192
7	H	0.129	0.010
8	H	0.129	0.010
9	C	-0.209	-0.218
10	H	0.109	0.042
11	H	0.109	0.042
12	C	-0.215	0.240
13	H	0.111	-0.055
14	H	0.111	-0.055
15	C	-0.334	-0.146
16	H	0.111	0.028
17	H	0.111	0.028
18	H	0.115	0.027

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

	x	y	z	Total
	0.370	-1.850	0.000	1.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.655	3.962	0.000
y	3.962	-52.495	0.000
z	0.000	0.000	-48.883

Traceless
	x	y	z
x	5.034	3.962	0.000
y	3.962	-5.226	0.000
z	0.000	0.000	0.193

Polar
3z²-r²	0.385
x²-y²	6.840
xy	3.962
xz	0.000
yz	0.000

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

	x	y	z
x	11.953	-1.656	0.000
y	-1.656	10.035	0.000
z	0.000	0.000	8.372

<r²> (average value of r²) Å²

<r²>	411.851
(<r²>)^1/2	20.294

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

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

States and conformations

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