CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.560070
Energy at 298.15K	-45.572741
Nuclear repulsion energy	133.625227

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	2988	67.59
2	A'	3026	2949	49.96
3	A'	2993	2917	40.88
4	A'	2978	2902	30.56
5	A'	2974	2898	71.39
6	A'	2963	2887	10.36
7	A'	2470	2407	44.15
8	A'	1537	1498	10.78
9	A'	1526	1487	0.77
10	A'	1516	1477	0.94
11	A'	1512	1474	0.91
12	A'	1497	1459	1.97
13	A'	1429	1392	4.60
14	A'	1394	1358	0.06
15	A'	1375	1340	12.60
16	A'	1316	1282	14.96
17	A'	1258	1226	24.10
18	A'	1132	1103	5.76
19	A'	1070	1043	0.08
20	A'	1059	1032	2.61
21	A'	1014	988	0.35
22	A'	900	877	0.75
23	A'	819	798	2.29
24	A'	688	670	9.42
25	A'	427	416	2.59
26	A'	336	328	0.27
27	A'	237	231	2.07
28	A'	112	109	1.42
29	A"	3101	3022	51.05
30	A"	3064	2986	120.42
31	A"	3046	2968	22.96
32	A"	3020	2943	13.49
33	A"	2997	2920	1.40
34	A"	1521	1482	8.59
35	A"	1329	1295	0.02
36	A"	1327	1294	0.76
37	A"	1286	1253	0.13
38	A"	1227	1195	0.17
39	A"	1079	1052	1.93
40	A"	969	944	0.07
41	A"	849	827	2.06
42	A"	770	750	0.49
43	A"	742	723	5.72
44	A"	230	224	0.02
45	A"	158	154	19.81
46	A"	131	128	2.39
47	A"	89	87	4.13
48	A"	58	57	1.73

Unscaled Zero Point Vibrational Energy (zpe) 34807.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33920.0 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 B3LYP/CEP-121G

A	B	C
0.46132	0.02553	0.02476

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.392	3.207	0.000
H2	-2.771	3.408	0.000
C3	-1.445	1.284	0.000
H4	-1.989	0.962	0.894
H5	-1.989	0.962	-0.894
C6	0.000	0.740	0.000
H7	0.533	1.121	-0.884
H8	0.533	1.121	0.884
C9	0.039	-0.814	0.000
H10	-0.501	-1.195	0.883
H11	-0.501	-1.195	-0.883
C12	1.484	-1.384	0.000
H13	2.024	-1.003	0.882
H14	2.024	-1.003	-0.882
C15	1.522	-2.934	0.000
H16	1.018	-3.342	0.888
H17	1.018	-3.342	-0.888
H18	2.556	-3.307	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		1.3933	1.9230	2.4890	2.4890	2.8324	2.9733	2.9733	4.2680	4.5770	4.5770	5.4173	5.4922	5.4922	6.7973	7.0342	7.0342	7.6165
H2	1.3933		2.5038	2.7193	2.7193	3.8467	4.1149	4.1149	5.0718	5.2079	5.2079	6.4085	6.5743	6.5743	7.6587	7.7914	7.7914	8.5711
C3	1.9230	2.5038		1.0956	1.0956	1.5439	2.1727	2.1727	2.5700	2.7961	2.7961	3.9621	4.2471	4.2471	5.1574	5.3155	5.3155	6.0895
H4	2.4890	2.7193	1.0956		1.7886	2.1924	3.0903	2.5278	2.8403	2.6207	3.1666	4.2857	4.4680	4.8081	5.3207	5.2503	5.5445	6.2991
H5	2.4890	2.7193	1.0956	1.7886		2.1924	2.5278	3.0903	2.8403	3.1666	2.6207	4.2857	4.8081	4.4680	5.3207	5.5445	5.2503	6.2991
C6	2.8324	3.8467	1.5439	2.1924	2.1924		1.0999	1.0999	1.5549	2.1852	2.1852	2.5911	2.8124	2.8124	3.9770	4.2997	4.2997	4.7863
H7	2.9733	4.1149	2.1727	3.0903	2.5278	1.0999		1.7671	2.1839	3.0907	2.5360	2.8209	3.1378	2.5941	4.2660	4.8256	4.4888	4.9470
H8	2.9733	4.1149	2.1727	2.5278	3.0903	1.0999	1.7671		2.1839	2.5360	3.0907	2.8209	2.5941	3.1378	4.2660	4.4888	4.8256	4.9470
C9	4.2680	5.0718	2.5700	2.8403	2.8403	1.5549	2.1839	2.1839		1.1026	1.1026	1.5536	2.1800	2.1800	2.5873	2.8523	2.8523	3.5423
H10	4.5770	5.2079	2.7961	2.6207	3.1666	2.1852	3.0907	2.5360	1.1026		1.7663	2.1806	2.5315	3.0860	2.8101	2.6297	3.1704	3.8185
H11	4.5770	5.2079	2.7961	3.1666	2.6207	2.1852	2.5360	3.0907	1.1026	1.7663		2.1806	3.0860	2.5315	2.8101	3.1704	2.6297	3.8185
C12	5.4173	6.4085	3.9621	4.2857	4.2857	2.5911	2.8209	2.8209	1.5536	2.1806	2.1806		1.1017	1.1017	1.5506	2.1999	2.1999	2.2013
H13	5.4922	6.5743	4.2471	4.4680	4.8081	2.8124	3.1378	2.5941	2.1800	2.5315	3.0860	1.1017		1.7636	2.1814	2.5462	3.1007	2.5237
H14	5.4922	6.5743	4.2471	4.8081	4.4680	2.8124	2.5941	3.1378	2.1800	3.0860	2.5315	1.1017	1.7636		2.1814	3.1007	2.5462	2.5237
C15	6.7973	7.6587	5.1574	5.3207	5.3207	3.9770	4.2660	4.2660	2.5873	2.8101	2.8101	1.5506	2.1814	2.1814		1.0995	1.0995	1.0985
H16	7.0342	7.7914	5.3155	5.2503	5.5445	4.2997	4.8256	4.4888	2.8523	2.6297	3.1704	2.1999	2.5462	3.1007	1.0995		1.7755	1.7760
H17	7.0342	7.7914	5.3155	5.5445	5.2503	4.2997	4.4888	4.8256	2.8523	3.1704	2.6297	2.1999	3.1007	2.5462	1.0995	1.7755		1.7760
H18	7.6165	8.5711	6.0895	6.2991	6.2991	4.7863	4.9470	4.9470	3.5423	3.8185	3.8185	2.2013	2.5237	2.5237	1.0985	1.7760	1.7760

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	107.926	S1	C3	H5	107.926
S1	C3	C6	109.079	H2	S1	C3	96.753
C3	C6	H7	109.378	C3	C6	H8	109.378
C3	C6	C9	112.065	H4	C3	H5	109.424
H4	C3	C6	111.186	H5	C3	C6	111.186
C6	C9	H10	109.449	C6	C9	H11	109.449
C6	C9	C12	112.932	H7	C6	H8	106.886
H7	C6	C9	109.499	H8	C6	C9	109.499
C9	C12	H13	109.189	C9	C12	H14	109.189
C9	C12	C15	112.918	H10	C9	H11	106.446
H10	C9	C12	109.179	H11	C9	C12	109.179
C12	C15	H16	111.073	C12	C15	H17	111.073
C12	C15	H18	111.247	H13	C12	H14	106.335
H13	C12	C15	109.497	H14	C12	C15	109.497
H16	C15	H17	107.687	H16	C15	H18	107.799
H17	C15	H18	107.799

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	S	0.053
2	H	0.041
3	C	-0.563
4	H	0.178
5	H	0.178
6	C	-0.183
7	H	0.142
8	H	0.142
9	C	-0.239
10	H	0.118
11	H	0.118
12	C	-0.194
13	H	0.127
14	H	0.127
15	C	-0.473
16	H	0.140
17	H	0.140
18	H	0.148

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

	x	y	z	Total
	-0.762	-1.903	0.000	2.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.870	-1.755	0.000
y	-1.755	-55.720	0.000
z	0.000	0.000	-48.308

Traceless
	x	y	z
x	9.144	-1.755	0.000
y	-1.755	-10.131	0.000
z	0.000	0.000	0.987

Polar
3z²-r²	1.975
x²-y²	12.850
xy	-1.755
xz	0.000
yz	0.000

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

	x	y	z
x	11.448	-1.927	0.000
y	-1.927	14.372	0.000
z	0.000	0.000	9.254

<r²> (average value of r²) Å²

<r²>	279.306
(<r²>)^1/2	16.712

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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