CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-595.492411
Energy at 298.15K	-595.505068
Nuclear repulsion energy	285.793349

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3022	30.13
2	A'	2989	2958	34.10
3	A'	2972	2941	36.57
4	A'	2965	2935	33.38
5	A'	2959	2928	10.38
6	A'	2945	2914	6.29
7	A'	2632	2605	6.96
8	A'	1462	1447	4.24
9	A'	1452	1437	0.15
10	A'	1439	1424	0.87
11	A'	1434	1419	1.37
12	A'	1429	1415	0.53
13	A'	1365	1351	1.35
14	A'	1350	1336	0.26
15	A'	1323	1309	8.95
16	A'	1258	1245	5.29
17	A'	1193	1180	24.42
18	A'	1107	1096	2.69
19	A'	1057	1046	0.12
20	A'	1042	1031	0.99
21	A'	1010	999	0.20
22	A'	889	879	0.75
23	A'	837	828	0.80
24	A'	728	720	4.07
25	A'	423	419	1.25
26	A'	337	334	0.28
27	A'	239	236	1.03
28	A'	113	111	0.98
29	A"	3047	3016	52.94
30	A"	3046	3014	13.10
31	A"	3011	2980	31.98
32	A"	2997	2966	3.89
33	A"	2975	2944	1.11
34	A"	1452	1437	5.91
35	A"	1289	1276	0.50
36	A"	1285	1272	0.25
37	A"	1242	1229	0.26
38	A"	1181	1169	0.08
39	A"	1038	1027	1.75
40	A"	931	921	0.03
41	A"	815	807	1.58
42	A"	738	730	0.09
43	A"	716	709	5.13
44	A"	249	246	0.01
45	A"	177	176	13.67
46	A"	147	145	1.43
47	A"	98	97	3.29
48	A"	65	65	1.85

Unscaled Zero Point Vibrational Energy (zpe) 34248.0 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 33895.3 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 PBEPBE/6-31G(2df,p)

A	B	C
0.47160	0.02647	0.02567

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.408	1.696	0.000
H2	-3.661	1.179	0.000
C3	-1.507	0.091	0.000
H4	-1.797	-0.484	0.894
H5	-1.797	-0.484	-0.894
C6	0.000	0.357	0.000
H7	0.264	0.966	-0.885
H8	0.264	0.966	0.885
C9	0.822	-0.939	0.000
H10	0.551	-1.548	0.883
H11	0.551	-1.548	-0.883
C12	2.337	-0.693	0.000
H13	2.605	-0.083	0.882
H14	2.605	-0.083	-0.882
C15	3.155	-1.988	0.000
H16	2.930	-2.601	0.889
H17	2.930	-2.601	-0.889
H18	4.237	-1.783	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		1.3556	1.8406	2.4340	2.4340	2.7547	2.9073	2.9073	4.1680	4.4781	4.4781	5.3116	5.3917	5.3917	6.6715	6.9101	6.9101	7.5003
H2	1.3556		2.4127	2.6527	2.6527	3.7516	4.0286	4.0286	4.9577	5.0939	5.0939	6.2825	6.4522	6.4522	7.5150	7.6497	7.6497	8.4348
C3	1.8406	2.4127		1.1019	1.1019	1.5305	2.1644	2.1644	2.5466	2.7748	2.7748	3.9228	4.2096	4.2096	5.1042	5.2657	5.2657	6.0421
H4	2.4340	2.6527	1.1019		1.7888	2.1765	3.0845	2.5197	2.8050	2.5775	3.1312	4.2346	4.4207	4.7644	5.2519	5.1799	5.4784	6.2370
H5	2.4340	2.6527	1.1019	1.7888		2.1765	2.5197	3.0845	2.8050	3.1312	2.5775	4.2346	4.7644	4.4207	5.2519	5.4784	5.1799	6.2370
C6	2.7547	3.7516	1.5305	2.1765	2.1765		1.1056	1.1056	1.5347	2.1711	2.1711	2.5617	2.7856	2.7856	3.9309	4.2580	4.2580	4.7470
H7	2.9073	4.0286	2.1644	3.0845	2.5197	1.1056		1.7694	2.1727	3.0865	2.5298	2.7981	3.1151	2.5653	4.2265	4.7937	4.4534	4.9116
H8	2.9073	4.0286	2.1644	2.5197	3.0845	1.1056	1.7694		2.1727	2.5298	3.0865	2.7981	2.5653	3.1151	4.2265	4.4534	4.7937	4.9116
C9	4.1680	4.9577	2.5466	2.8050	2.8050	1.5347	2.1727	2.1727		1.1071	1.1071	1.5342	2.1658	2.1658	2.5576	2.8283	2.8283	3.5177
H10	4.4781	5.0939	2.7748	2.5775	3.1312	2.1711	3.0865	2.5298	1.1071		1.7670	2.1685	2.5238	3.0802	2.7849	2.6025	3.1488	3.7983
H11	4.4781	5.0939	2.7748	3.1312	2.5775	2.1711	2.5298	3.0865	1.1071	1.7670		2.1685	3.0802	2.5238	2.7849	3.1488	2.6025	3.7983
C12	5.3116	6.2825	3.9228	4.2346	4.2346	2.5617	2.7981	2.7981	1.5342	2.1685	2.1685		1.1059	1.1059	1.5320	2.1877	2.1877	2.1910
H13	5.3917	6.4522	4.2096	4.4207	4.7644	2.7856	3.1151	2.5653	2.1658	2.5238	3.0802	1.1059		1.7648	2.1705	2.5398	3.0966	2.5165
H14	5.3917	6.4522	4.2096	4.7644	4.4207	2.7856	2.5653	3.1151	2.1658	3.0802	2.5238	1.1059	1.7648		2.1705	3.0966	2.5398	2.5165
C15	6.6715	7.5150	5.1042	5.2519	5.2519	3.9309	4.2265	4.2265	2.5576	2.7849	2.7849	1.5320	2.1705	2.1705		1.1033	1.1033	1.1018
H16	6.9101	7.6497	5.2657	5.1799	5.4784	4.2580	4.7937	4.4534	2.8283	2.6025	3.1488	2.1877	2.5398	3.0966	1.1033		1.7784	1.7801
H17	6.9101	7.6497	5.2657	5.4784	5.1799	4.2580	4.4534	4.7937	2.8283	3.1488	2.6025	2.1877	3.0966	2.5398	1.1033	1.7784		1.7801
H18	7.5003	8.4348	6.0421	6.2370	6.2370	4.7470	4.9116	4.9116	3.5177	3.7983	3.7983	2.1910	2.5165	2.5165	1.1018	1.7801	1.7801

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	109.026	S1	C3	H5	109.026
S1	C3	C6	109.258	H2	S1	C3	96.860
C3	C6	H7	109.322	C3	C6	H8	109.322
C3	C6	C9	112.364	H4	C3	H5	108.522
H4	C3	C6	110.488	H5	C3	C6	110.488
C6	C9	H10	109.463	C6	C9	H11	109.463
C6	C9	C12	113.174	H7	C6	H8	106.296
H7	C6	C9	109.676	H8	C6	C9	109.676
C9	C12	H13	109.158	C9	C12	H14	109.158
C9	C12	C15	113.048	H10	C9	H11	105.880
H10	C9	C12	109.300	H11	C9	C12	109.300
C12	C15	H16	111.190	C12	C15	H17	111.190
C12	C15	H18	111.542	H13	C12	H14	105.857
H13	C12	C15	109.682	H14	C12	C15	109.682
H16	C15	H17	107.404	H16	C15	H18	107.659
H17	C15	H18	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.282
2	H	0.164
3	C	-0.227
4	H	0.139
5	H	0.139
6	C	-0.199
7	H	0.126
8	H	0.126
9	C	-0.191
10	H	0.107
11	H	0.107
12	C	-0.191
13	H	0.110
14	H	0.110
15	C	-0.413
16	H	0.126
17	H	0.126
18	H	0.125

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

	x	y	z	Total
	0.427	-1.741	0.000	1.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.829	3.659	0.000
y	3.659	-51.193	0.000
z	0.000	0.000	-47.998

Traceless
	x	y	z
x	4.766	3.659	0.000
y	3.659	-4.779	0.000
z	0.000	0.000	0.013

Polar
3z²-r²	0.026
x²-y²	6.364
xy	3.659
xz	0.000
yz	0.000

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

	x	y	z
x	13.540	-2.179	0.000
y	-2.179	11.291	0.000
z	0.000	0.000	9.213

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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