CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-593.896601
Energy at 298.15K	-593.909850
Nuclear repulsion energy	287.636052

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	2924	76.70
2	A'	3220	2912	51.52
3	A'	3186	2881	40.08
4	A'	3174	2871	37.99
5	A'	3167	2864	53.76
6	A'	3159	2857	10.13
7	A'	2822	2552	19.14
8	A'	1645	1488	6.69
9	A'	1636	1480	0.06
10	A'	1627	1472	3.84
11	A'	1624	1468	0.30
12	A'	1620	1465	0.10
13	A'	1556	1408	0.03
14	A'	1551	1402	4.29
15	A'	1512	1367	14.87
16	A'	1441	1303	18.41
17	A'	1370	1239	23.25
18	A'	1230	1113	3.77
19	A'	1136	1027	0.09
20	A'	1132	1024	0.15
21	A'	1095	990	0.70
22	A'	971	878	0.10
23	A'	948	857	3.11
24	A'	793	717	6.79
25	A'	470	425	1.38
26	A'	371	335	0.29
27	A'	265	240	1.27
28	A'	124	112	1.25
29	A"	3271	2958	52.04
30	A"	3233	2924	143.50
31	A"	3219	2912	12.45
32	A"	3194	2889	11.30
33	A"	3175	2871	1.15
34	A"	1633	1476	6.99
35	A"	1456	1317	0.05
36	A"	1455	1316	1.32
37	A"	1405	1271	0.34
38	A"	1334	1206	0.57
39	A"	1189	1076	3.65
40	A"	1048	948	0.42
41	A"	912	824	1.70
42	A"	816	738	0.31
43	A"	784	709	3.04
44	A"	264	239	0.10
45	A"	211	191	21.32
46	A"	152	137	1.96
47	A"	109	99	3.16
48	A"	68	62	2.18

Unscaled Zero Point Vibrational Energy (zpe) 37501.8 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33916.6 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 HF/6-311G*

A	B	C
0.48450	0.02664	0.02584

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.437	1.640	0.000
H2	-3.662	1.117	0.000
C3	-1.497	0.071	0.000
H4	-1.772	-0.499	0.878
H5	-1.772	-0.499	-0.878
C6	0.000	0.361	0.000
H7	0.249	0.961	-0.871
H8	0.249	0.961	0.871
C9	0.837	-0.919	0.000
H10	0.580	-1.520	0.870
H11	0.580	-1.520	-0.870
C12	2.342	-0.649	0.000
H13	2.600	-0.048	0.870
H14	2.600	-0.048	-0.870
C15	3.178	-1.926	0.000
H16	2.971	-2.534	0.876
H17	2.971	-2.534	-0.876
H18	4.240	-1.703	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		1.3323	1.8291	2.4059	2.4059	2.7522	2.9044	2.9044	4.1554	4.4547	4.4547	5.2985	5.3832	5.3832	6.6514	6.8868	6.8868	7.4667
H2	1.3323		2.4047	2.6378	2.6378	3.7397	4.0105	4.0105	4.9389	5.0706	5.0706	6.2585	6.4291	6.4291	7.4866	7.6218	7.6218	8.3902
C3	1.8291	2.4047		1.0820	1.0820	1.5254	2.1452	2.1452	2.5357	2.7574	2.7574	3.9060	4.1905	4.1905	5.0837	5.2453	5.2453	6.0050
H4	2.4059	2.6378	1.0820		1.7565	2.1561	3.0452	2.4928	2.7846	2.5638	3.1034	4.2087	4.3948	4.7296	5.2253	5.1603	5.4503	6.1932
H5	2.4059	2.6378	1.0820	1.7565		2.1561	2.4928	3.0452	2.7846	3.1034	2.5638	4.2087	4.7296	4.3948	5.2253	5.4503	5.1603	6.1932
C6	2.7522	3.7397	1.5254	2.1561	2.1561		1.0865	1.0865	1.5292	2.1520	2.1520	2.5502	2.7720	2.7720	3.9152	4.2392	4.2392	4.7153
H7	2.9044	4.0105	2.1452	3.0452	2.4928	1.0865		1.7419	2.1532	3.0487	2.5024	2.7799	3.0943	2.5583	4.2034	4.7611	4.4291	4.8761
H8	2.9044	4.0105	2.1452	2.4928	3.0452	1.0865	1.7419		2.1532	2.5024	3.0487	2.7799	2.5583	3.0943	4.2034	4.4291	4.7611	4.8761
C9	4.1554	4.9389	2.5357	2.7846	2.7846	1.5292	2.1532	2.1532		1.0886	1.0886	1.5285	2.1496	2.1496	2.5481	2.8154	2.8154	3.4915
H10	4.4547	5.0706	2.7574	2.5638	3.1034	2.1520	3.0487	2.5024	1.0886		1.7408	2.1493	2.4989	3.0450	2.7694	2.5965	3.1292	3.7660
H11	4.4547	5.0706	2.7574	3.1034	2.5638	2.1520	2.5024	3.0487	1.0886	1.7408		2.1493	3.0450	2.4989	2.7694	3.1292	2.5965	3.7660
C12	5.2985	6.2585	3.9060	4.2087	4.2087	2.5502	2.7799	2.7799	1.5285	2.1493	2.1493		1.0878	1.0878	1.5267	2.1716	2.1716	2.1710
H13	5.3832	6.4291	4.1905	4.3948	4.7296	2.7720	3.0943	2.5583	2.1496	2.4989	3.0450	1.0878		1.7392	2.1485	2.5128	3.0596	2.4863
H14	5.3832	6.4291	4.1905	4.7296	4.3948	2.7720	2.5583	3.0943	2.1496	3.0450	2.4989	1.0878	1.7392		2.1485	3.0596	2.5128	2.4863
C15	6.6514	7.4866	5.0837	5.2253	5.2253	3.9152	4.2034	4.2034	2.5481	2.7694	2.7694	1.5267	2.1485	2.1485		1.0860	1.0860	1.0852
H16	6.8868	7.6218	5.2453	5.1603	5.4503	4.2392	4.7611	4.4291	2.8154	2.5965	3.1292	2.1716	2.5128	3.0596	1.0860		1.7520	1.7517
H17	6.8868	7.6218	5.2453	5.4503	5.1603	4.2392	4.4291	4.7611	2.8154	3.1292	2.5965	2.1716	3.0596	2.5128	1.0860	1.7520		1.7517
H18	7.4667	8.3902	6.0050	6.1932	6.1932	4.7153	4.8761	4.8761	3.4915	3.7660	3.7660	2.1710	2.4863	2.4863	1.0852	1.7517	1.7517

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	108.748	S1	C3	H5	108.748
S1	C3	C6	109.932	H2	S1	C3	97.804
C3	C6	H7	109.285	C3	C6	H8	109.285
C3	C6	C9	112.228	H4	C3	H5	108.528
H4	C3	C6	110.419	H5	C3	C6	110.419
C6	C9	H10	109.432	C6	C9	H11	109.432
C6	C9	C12	113.030	H7	C6	H8	106.573
H7	C6	C9	109.653	H8	C6	C9	109.653
C9	C12	H13	109.341	C9	C12	H14	109.341
C9	C12	C15	113.028	H10	C9	H11	106.179
H10	C9	C12	109.268	H11	C9	C12	109.268
C12	C15	H16	111.324	C12	C15	H17	111.324
C12	C15	H18	111.318	H13	C12	H14	106.146
H13	C12	C15	109.376	H14	C12	C15	109.376
H16	C15	H17	107.537	H16	C15	H18	107.569
H17	C15	H18	107.569

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	S	-0.113	-0.405	-0.388
2	H	0.132	0.215	0.226
3	C	-0.543	-0.063	-0.290
4	H	0.240	0.054	0.128
5	H	0.240	0.054	0.128
6	C	-0.423	0.228	0.227
7	H	0.223	-0.006	0.017
8	H	0.223	-0.006	0.017
9	C	-0.396	-0.214	-0.212
10	H	0.203	0.034	0.039
11	H	0.203	0.034	0.039
12	C	-0.402	0.298	0.292
13	H	0.203	-0.074	-0.069
14	H	0.203	-0.074	-0.069
15	C	-0.613	-0.138	-0.198
16	H	0.204	0.021	0.037
17	H	0.204	0.021	0.037
18	H	0.211	0.021	0.040

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

	x	y	z	Total
	0.373	-1.902	0.000	1.939
CHELPG
AIM
ESP	0.305	-1.926	0.000	1.950

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.111	4.159	0.000
y	4.159	-53.370	0.000
z	0.000	0.000	-49.422

Traceless
	x	y	z
x	5.285	4.159	0.000
y	4.159	-5.603	0.000
z	0.000	0.000	0.319

Polar
3z²-r²	0.637
x²-y²	7.258
xy	4.159
xz	0.000
yz	0.000

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

	x	y	z
x	12.411	-1.741	0.000
y	-1.741	10.697	0.000
z	0.000	0.000	8.408

<r²> (average value of r²) Å²

<r²>	412.071
(<r²>)^1/2	20.300

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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