CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.924776
Energy at 298.15K	-592.937631
Nuclear repulsion energy	283.248690

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3003	35.04
2	A'	3097	2989	21.85
3	A'	3059	2952	21.98
4	A'	3047	2940	35.71
5	A'	3044	2937	14.21
6	A'	3033	2926	3.42
7	A'	2458	2372	44.16
8	A'	1573	1518	8.68
9	A'	1564	1509	3.23
10	A'	1551	1497	0.55
11	A'	1547	1492	0.76
12	A'	1534	1480	3.35
13	A'	1466	1415	3.99
14	A'	1406	1357	0.47
15	A'	1401	1352	9.32
16	A'	1347	1300	13.07
17	A'	1281	1236	22.50
18	A'	1147	1107	9.28
19	A'	1052	1015	2.79
20	A'	1045	1009	0.86
21	A'	1004	969	0.16
22	A'	909	877	1.13
23	A'	834	805	3.28
24	A'	687	663	8.35
25	A'	441	425	3.12
26	A'	346	334	0.45
27	A'	246	237	2.29
28	A'	117	113	1.46
29	A"	3161	3050	20.08
30	A"	3115	3005	70.38
31	A"	3101	2992	6.48
32	A"	3078	2970	4.75
33	A"	3057	2950	0.58
34	A"	1570	1515	8.53
35	A"	1376	1327	0.01
36	A"	1375	1326	0.83
37	A"	1328	1282	0.27
38	A"	1255	1211	0.00
39	A"	1115	1076	1.20
40	A"	993	958	0.01
41	A"	863	833	2.43
42	A"	781	754	0.23
43	A"	755	728	7.57
44	A"	252	243	0.02
45	A"	177	171	23.02
46	A"	149	144	2.73
47	A"	105	102	4.07
48	A"	67	65	1.61

Unscaled Zero Point Vibrational Energy (zpe) 35511.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34264.5 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/3-21G

A	B	C
0.46229	0.02596	0.02516

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.487	1.662	0.000
H2	-3.739	1.092	0.000
C3	-1.497	0.017	0.000
H4	-1.776	-0.541	0.896
H5	-1.776	-0.541	-0.896
C6	0.000	0.349	0.000
H7	0.239	0.950	-0.886
H8	0.239	0.950	0.886
C9	0.861	-0.936	0.000
H10	0.616	-1.539	0.885
H11	0.616	-1.539	-0.885
C12	2.375	-0.628	0.000
H13	2.618	-0.023	0.884
H14	2.618	-0.023	-0.884
C15	3.230	-1.913	0.000
H16	3.013	-2.519	0.888
H17	3.013	-2.519	-0.888
H18	4.299	-1.675	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		1.3762	1.9200	2.4824	2.4824	2.8126	2.9538	2.9538	4.2380	4.5451	4.5451	5.3744	5.4487	5.4487	6.7428	6.9662	6.9662	7.5622
H2	1.3762		2.4864	2.7059	2.7059	3.8125	4.0785	4.0785	5.0275	5.1643	5.1643	6.3517	6.5151	6.5151	7.5893	7.7090	7.7090	8.5011
C3	1.9200	2.4864		1.0916	1.0916	1.5335	2.1609	2.1609	2.5436	2.7693	2.7693	3.9257	4.2097	4.2097	5.1059	5.2505	5.2505	6.0381
H4	2.4824	2.7059	1.0916		1.7910	2.1792	3.0753	2.5070	2.8131	2.5918	3.1445	4.2479	4.4252	4.7695	5.2674	5.1822	5.4805	6.2447
H5	2.4824	2.7059	1.0916	1.7910		2.1792	2.5070	3.0753	2.8131	3.1445	2.5918	4.2479	4.7695	4.4252	5.2674	5.4805	5.1822	6.2447
C6	2.8126	3.8125	1.5335	2.1792	2.1792		1.0967	1.0967	1.5466	2.1738	2.1738	2.5680	2.7885	2.7885	3.9430	4.2536	4.2536	4.7514
H7	2.9538	4.0785	2.1609	3.0753	2.5070	1.0967		1.7713	2.1740	3.0773	2.5169	2.7989	3.1205	2.5704	4.2335	4.7825	4.4416	4.9146
H8	2.9538	4.0785	2.1609	2.5070	3.0753	1.0967	1.7713		2.1740	2.5169	3.0773	2.7989	2.5704	3.1205	4.2335	4.4416	4.7825	4.9146
C9	4.2380	5.0275	2.5436	2.8131	2.8131	1.5466	2.1740	2.1740		1.0986	1.0986	1.5452	2.1685	2.1685	2.5623	2.8155	2.8155	3.5164
H10	4.5451	5.1643	2.7693	2.5918	3.1445	2.1738	3.0773	2.5169	1.0986		1.7700	2.1702	2.5117	3.0719	2.7850	2.5905	3.1390	3.7906
H11	4.5451	5.1643	2.7693	3.1445	2.5918	2.1738	2.5169	3.0773	1.0986	1.7700		2.1702	3.0719	2.5117	2.7850	3.1390	2.5905	3.7906
C12	5.3744	6.3517	3.9257	4.2479	4.2479	2.5680	2.7989	2.7989	1.5452	2.1702	2.1702		1.0979	1.0979	1.5436	2.1847	2.1847	2.1904
H13	5.4487	6.5151	4.2097	4.4252	4.7695	2.7885	3.1205	2.5704	2.1685	2.5117	3.0719	1.0979		1.7673	2.1740	2.5268	3.0858	2.5165
H14	5.4487	6.5151	4.2097	4.7695	4.4252	2.7885	2.5704	3.1205	2.1685	3.0719	2.5117	1.0979	1.7673		2.1740	3.0858	2.5268	2.5165
C15	6.7428	7.5893	5.1059	5.2674	5.2674	3.9430	4.2335	4.2335	2.5623	2.7850	2.7850	1.5436	2.1740	2.1740		1.0963	1.0963	1.0955
H16	6.9662	7.7090	5.2505	5.1822	5.4805	4.2536	4.7825	4.4416	2.8155	2.5905	3.1390	2.1847	2.5268	3.0858	1.0963		1.7755	1.7756
H17	6.9662	7.7090	5.2505	5.4805	5.1822	4.2536	4.4416	4.7825	2.8155	3.1390	2.5905	2.1847	3.0858	2.5268	1.0963	1.7755		1.7756
H18	7.5622	8.5011	6.0381	6.2447	6.2447	4.7514	4.9146	4.9146	3.5164	3.7906	3.7906	2.1904	2.5165	2.5165	1.0955	1.7756	1.7756

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	107.844	S1	C3	H5	107.844
S1	C3	C6	108.545	H2	S1	C3	96.539
C3	C6	H7	109.360	C3	C6	H8	109.360
C3	C6	C9	111.345	H4	C3	H5	110.249
H4	C3	C6	111.115	H5	C3	C6	111.115
C6	C9	H10	109.363	C6	C9	H11	109.363
C6	C9	C12	112.318	H7	C6	H8	107.718
H7	C6	C9	109.492	H8	C6	C9	109.492
C9	C12	H13	109.089	C9	C12	H14	109.089
C9	C12	C15	112.102	H10	C9	H11	107.325
H10	C9	C12	109.172	H11	C9	C12	109.172
C12	C15	H16	110.554	C12	C15	H17	110.554
C12	C15	H18	111.049	H13	C12	H14	107.197
H13	C12	C15	109.619	H14	C12	C15	109.619
H16	C15	H17	108.148	H16	C15	H18	108.219
H17	C15	H18	108.219

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	S	-0.000	-0.376
2	H	0.068	0.220
3	C	-0.592	-0.311
4	H	0.227	0.153
5	H	0.227	0.153
6	C	-0.373	0.057
7	H	0.208	0.070
8	H	0.208	0.070
9	C	-0.355	-0.242
10	H	0.186	0.073
11	H	0.186	0.073
12	C	-0.377	0.148
13	H	0.189	-0.013
14	H	0.189	-0.013
15	C	-0.552	-0.281
16	H	0.186	0.072
17	H	0.186	0.072
18	H	0.189	0.073

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

	x	y	z	Total
	0.403	-2.094	0.000	2.132
CHELPG
AIM
ESP	0.377	-2.130	0.000	2.163

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.943	4.229	0.000
y	4.229	-52.671	0.000
z	0.000	0.000	-48.640

Traceless
	x	y	z
x	5.712	4.229	0.000
y	4.229	-5.879	0.000
z	0.000	0.000	0.167

Polar
3z²-r²	0.333
x²-y²	7.728
xy	4.229
xz	0.000
yz	0.000

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

	x	y	z
x	12.362	-1.922	0.000
y	-1.922	9.943	0.000
z	0.000	0.000	7.572

<r²> (average value of r²) Å²

<r²>	421.487
(<r²>)^1/2	20.530

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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