CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-593.929453
Energy at 298.15K	-593.942684
HF Energy	-593.929453
Nuclear repulsion energy	287.614945

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	2927	64.50
2	A'	3209	2915	42.12
3	A'	3171	2881	40.21
4	A'	3160	2871	32.28
5	A'	3155	2867	44.61
6	A'	3146	2859	8.84
7	A'	2845	2585	11.27
8	A'	1635	1486	6.87
9	A'	1625	1477	0.14
10	A'	1617	1469	3.68
11	A'	1615	1467	0.11
12	A'	1611	1463	0.31
13	A'	1544	1403	0.06
14	A'	1540	1399	3.26
15	A'	1502	1365	11.58
16	A'	1430	1299	12.43
17	A'	1358	1234	22.10
18	A'	1225	1113	3.00
19	A'	1128	1025	0.04
20	A'	1125	1022	0.10
21	A'	1087	988	0.47
22	A'	966	878	0.19
23	A'	940	854	2.60
24	A'	791	718	6.07
25	A'	469	426	1.47
26	A'	370	336	0.28
27	A'	264	240	1.31
28	A'	123	112	1.22
29	A"	3260	2962	38.39
30	A"	3221	2926	124.63
31	A"	3206	2913	13.13
32	A"	3183	2892	7.94
33	A"	3164	2875	1.11
34	A"	1617	1469	6.61
35	A"	1441	1310	0.02
36	A"	1441	1309	1.01
37	A"	1394	1267	0.11
38	A"	1327	1206	0.31
39	A"	1174	1067	1.87
40	A"	1041	946	0.11
41	A"	908	825	0.82
42	A"	817	742	0.06
43	A"	786	714	2.41
44	A"	261	237	0.09
45	A"	209	190	19.68
46	A"	149	135	1.44
47	A"	105	95	2.91
48	A"	67	61	2.09

Unscaled Zero Point Vibrational Energy (zpe) 37320.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33909.0 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/TZVP

A	B	C
0.48391	0.02664	0.02584

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.577	1.302	0.000
H2	-3.602	0.859	0.000
C3	-1.470	0.000	0.000
H4	-1.663	-0.607	0.903
H5	-1.663	-0.607	-0.903
C6	0.000	0.421	0.000
H7	0.195	1.033	-0.862
H8	0.195	1.033	0.862
C9	0.906	-0.807	0.000
H10	0.712	-1.412	0.883
H11	0.712	-1.412	-0.883
C12	2.380	-0.389	0.000
H13	2.588	0.199	0.889
H14	2.588	0.199	-0.889
C15	3.291	-1.617	0.000
H16	3.101	-2.230	0.862
H17	3.101	-2.230	-0.862
H18	4.335	-1.311	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		1.1163	1.7091	2.3020	2.3020	2.7236	2.9157	2.9157	4.0729	4.3548	4.3548	5.2376	5.3557	5.3557	6.5541	6.7424	6.7424	7.3895
H2	1.1163		2.2978	2.5932	2.5932	3.6281	3.8971	3.8971	4.8063	4.9539	4.9539	6.1102	6.2875	6.2875	7.3236	7.4301	7.4301	8.2276
C3	1.7091	2.2978		1.1054	1.1054	1.5295	2.1407	2.1407	2.5103	2.7450	2.7450	3.8697	4.1589	4.1589	5.0282	5.1586	5.1586	5.9512
H4	2.3020	2.5932	1.1054		1.8063	2.1540	3.0428	2.4785	2.7308	2.5072	3.0783	4.1480	4.3263	4.6828	5.1355	5.0325	5.3330	6.1058
H5	2.3020	2.5932	1.1054	1.8063		2.1540	2.4785	3.0428	2.7308	3.0783	2.5072	4.1480	4.6828	4.3263	5.1355	5.3330	5.0325	6.1058
C6	2.7236	3.6281	1.5295	2.1540	2.1540		1.0749	1.0749	1.5271	2.1559	2.1559	2.5139	2.7451	2.7451	3.8710	4.1699	4.1699	4.6681
H7	2.9157	3.8971	2.1407	3.0428	2.4785	1.0749		1.7250	2.1533	3.0481	2.4988	2.7456	3.0802	2.5339	4.1653	4.6972	4.3691	4.8348
H8	2.9157	3.8971	2.1407	2.4785	3.0428	1.0749	1.7250		2.1533	2.4988	3.0481	2.7456	2.5339	3.0802	4.1653	4.3691	4.6972	4.8348
C9	4.0729	4.8063	2.5103	2.7308	2.7308	1.5271	2.1533	2.1533		1.0878	1.0878	1.5315	2.1515	2.1515	2.5179	2.7535	2.7535	3.4649
H10	4.3548	4.9539	2.7450	2.5072	3.0783	2.1559	3.0481	2.4988	1.0878		1.7662	2.1470	2.4727	3.0422	2.7338	2.5253	3.0697	3.7304
H11	4.3548	4.9539	2.7450	3.0783	2.5072	2.1559	2.4988	3.0481	1.0878	1.7662		2.1470	3.0422	2.4727	2.7338	3.0697	2.5253	3.7304
C12	5.2376	6.1102	3.8697	4.1480	4.1480	2.5139	2.7456	2.7456	1.5315	2.1470	2.1470		1.0858	1.0858	1.5292	2.1571	2.1571	2.1615
H13	5.3557	6.2875	4.1589	4.3263	4.6828	2.7451	3.0802	2.5339	2.1515	2.4727	3.0422	1.0858		1.7780	2.1407	2.4827	3.0381	2.4744
H14	5.3557	6.2875	4.1589	4.6828	4.3263	2.7451	2.5339	3.0802	2.1515	3.0422	2.4727	1.0858	1.7780		2.1407	3.0381	2.4827	2.4744
C15	6.5541	7.3236	5.0282	5.1355	5.1355	3.8710	4.1653	4.1653	2.5179	2.7338	2.7338	1.5292	2.1407	2.1407		1.0749	1.0749	1.0878
H16	6.7424	7.4301	5.1586	5.0325	5.3330	4.1699	4.6972	4.3691	2.7535	2.5253	3.0697	2.1571	2.4827	3.0381	1.0749		1.7246	1.7636
H17	6.7424	7.4301	5.1586	5.3330	5.0325	4.1699	4.3691	4.6972	2.7535	3.0697	2.5253	2.1571	3.0381	2.4827	1.0749	1.7246		1.7636
H18	7.3895	8.2276	5.9512	6.1058	6.1058	4.6681	4.8348	4.8348	3.4649	3.7304	3.7304	2.1615	2.4744	2.4744	1.0878	1.7636	1.7636

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	107.818	S1	C3	H5	107.818
S1	C3	C6	114.377	H2	S1	C3	106.957
C3	C6	H7	109.323	C3	C6	H8	109.323
C3	C6	C9	110.425	H4	C3	H5	109.573
H4	C3	C6	108.595	H5	C3	C6	108.595
C6	C9	H10	109.931	C6	C9	H11	109.931
C6	C9	C12	110.552	H7	C6	H8	106.717
H7	C6	C9	110.486	H8	C6	C9	110.486
C9	C12	H13	109.394	C9	C12	H14	109.394
C9	C12	C15	110.701	H10	C9	H11	108.546
H10	C9	C12	108.921	H11	C9	C12	108.921
C12	C15	H16	110.651	C12	C15	H17	110.651
C12	C15	H18	110.229	H13	C12	H14	109.918
H13	C12	C15	108.710	H14	C12	C15	108.710
H16	C15	H17	106.690	H16	C15	H18	109.271
H17	C15	H18	109.271

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.142
2	H	0.056
3	C	-0.145
4	H	0.095
5	H	0.095
6	C	-0.119
7	H	0.077
8	H	0.077
9	C	-0.134
10	H	0.061
11	H	0.061
12	C	-0.081
13	H	0.064
14	H	0.064
15	C	-0.265
16	H	0.073
17	H	0.073
18	H	0.092

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

	x	y	z	Total
	0.369	-1.832	0.000	1.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.768	4.005	0.000
y	4.005	-52.746	0.000
z	0.000	0.000	-48.848

Traceless
	x	y	z
x	5.029	4.005	0.000
y	4.005	-5.438	0.000
z	0.000	0.000	0.409

Polar
3z²-r²	0.818
x²-y²	6.978
xy	4.005
xz	0.000
yz	0.000

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

	x	y	z
x	12.868	-1.881	0.000
y	-1.881	11.150	0.000
z	0.000	0.000	8.920

<r²> (average value of r²) Å²

<r²>	411.685
(<r²>)^1/2	20.290

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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