CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-595.954207
Energy at 298.15K	-595.967018
Nuclear repulsion energy	285.765950

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2982	41.62
2	A'	3068	2939	40.12
3	A'	3042	2914	42.84
4	A'	3039	2912	27.82
5	A'	3028	2901	21.55
6	A'	3016	2889	8.01
7	A'	2677	2564	30.09
8	A'	1543	1478	3.90
9	A'	1534	1469	0.08
10	A'	1521	1457	1.73
11	A'	1518	1454	2.13
12	A'	1515	1451	0.13
13	A'	1442	1381	1.61
14	A'	1423	1364	0.00
15	A'	1395	1336	13.59
16	A'	1330	1274	11.23
17	A'	1266	1212	24.13
18	A'	1146	1098	3.62
19	A'	1072	1027	0.27
20	A'	1065	1020	0.77
21	A'	1031	988	0.36
22	A'	913	875	0.54
23	A'	869	833	1.89
24	A'	734	704	4.74
25	A'	437	419	1.56
26	A'	346	331	0.33
27	A'	246	236	1.35
28	A'	115	110	1.12
29	A"	3120	2989	37.42
30	A"	3107	2976	59.45
31	A"	3080	2950	33.61
32	A"	3061	2933	9.82
33	A"	3041	2913	1.31
34	A"	1530	1466	6.09
35	A"	1348	1291	0.55
36	A"	1346	1290	0.32
37	A"	1303	1248	0.22
38	A"	1239	1187	0.13
39	A"	1098	1052	1.94
40	A"	976	935	0.07
41	A"	852	816	1.69
42	A"	770	737	0.12
43	A"	743	712	4.22
44	A"	249	238	0.04
45	A"	194	186	17.85
46	A"	144	138	1.51
47	A"	102	98	3.00
48	A"	64	61	1.63

Unscaled Zero Point Vibrational Energy (zpe) 35403.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 33916.4 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 B3LYPultrafine/6-31G*

A	B	C
0.47565	0.02636	0.02557

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.438	1.669	0.000
H2	-3.678	1.133	0.000
C3	-1.504	0.074	0.000
H4	-1.782	-0.503	0.888
H5	-1.782	-0.503	-0.888
C6	0.000	0.357	0.000
H7	0.256	0.962	-0.880
H8	0.256	0.962	0.880
C9	0.837	-0.930	0.000
H10	0.574	-1.537	0.879
H11	0.574	-1.537	-0.879
C12	2.348	-0.667	0.000
H13	2.610	-0.060	0.878
H14	2.610	-0.060	-0.878
C15	3.182	-1.952	0.000
H16	2.968	-2.564	0.885
H17	2.968	-2.564	-0.885
H18	4.256	-1.731	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		1.3507	1.8486	2.4362	2.4362	2.7687	2.9210	2.9210	4.1809	4.4861	4.4861	5.3263	5.4075	5.4075	6.6861	6.9234	6.9234	7.5082
H2	1.3507		2.4183	2.6564	2.6564	3.7588	4.0347	4.0347	4.9635	5.0971	5.0971	6.2894	6.4597	6.4597	7.5220	7.6566	7.6566	8.4349
C3	1.8486	2.4183		1.0947	1.0947	1.5303	2.1587	2.1587	2.5467	2.7723	2.7723	3.9228	4.2082	4.2082	5.1054	5.2671	5.2671	6.0359
H4	2.4362	2.6564	1.0947		1.7755	2.1691	3.0703	2.5102	2.7983	2.5735	3.1218	4.2283	4.4143	4.7544	5.2477	5.1787	5.4736	6.2256
H5	2.4362	2.6564	1.0947	1.7755		2.1691	2.5102	3.0703	2.7983	3.1218	2.5735	4.2283	4.7544	4.4143	5.2477	5.4736	5.1787	6.2256
C6	2.7687	3.7588	1.5303	2.1691	2.1691		1.0983	1.0983	1.5352	2.1656	2.1656	2.5621	2.7849	2.7849	3.9321	4.2578	4.2578	4.7408
H7	2.9210	4.0347	2.1587	3.0703	2.5102	1.0983		1.7606	2.1662	3.0727	2.5190	2.7944	3.1109	2.5662	4.2229	4.7863	4.4489	4.9021
H8	2.9210	4.0347	2.1587	2.5102	3.0703	1.0983	1.7606		2.1662	2.5190	3.0727	2.7944	2.5662	3.1109	4.2229	4.4489	4.7863	4.9021
C9	4.1809	4.9635	2.5467	2.7983	2.7983	1.5352	2.1662	2.1662		1.1001	1.1001	1.5343	2.1613	2.1613	2.5587	2.8280	2.8280	3.5118
H10	4.4861	5.0971	2.7723	2.5735	3.1218	2.1656	3.0727	2.5190	1.1001		1.7585	2.1625	2.5145	3.0678	2.7835	2.6052	3.1463	3.7900
H11	4.4861	5.0971	2.7723	3.1218	2.5735	2.1656	2.5190	3.0727	1.1001	1.7585		2.1625	3.0678	2.5145	2.7835	3.1463	2.6052	3.7900
C12	5.3263	6.2894	3.9228	4.2283	4.2283	2.5621	2.7944	2.7944	1.5343	2.1625	2.1625		1.0991	1.0991	1.5319	2.1831	2.1831	2.1842
H13	5.4075	6.4597	4.2082	4.4143	4.7544	2.7849	3.1109	2.5662	2.1613	2.5145	3.0678	1.0991		1.7563	2.1631	2.5297	3.0834	2.5049
H14	5.4075	6.4597	4.2082	4.7544	4.4143	2.7849	2.5662	3.1109	2.1613	3.0678	2.5145	1.0991	1.7563		2.1631	3.0834	2.5297	2.5049
C15	6.6861	7.5220	5.1054	5.2477	5.2477	3.9321	4.2229	4.2229	2.5587	2.7835	2.7835	1.5319	2.1631	2.1631		1.0970	1.0970	1.0958
H16	6.9234	7.6566	5.2671	5.1787	5.4736	4.2578	4.7863	4.4489	2.8280	2.6052	3.1463	2.1831	2.5297	3.0834	1.0970		1.7696	1.7703
H17	6.9234	7.6566	5.2671	5.4736	5.1787	4.2578	4.4489	4.7863	2.8280	3.1463	2.6052	2.1831	3.0834	2.5297	1.0970	1.7696		1.7703
H18	7.5082	8.4349	6.0359	6.2256	6.2256	4.7408	4.9021	4.9021	3.5118	3.7900	3.7900	2.1842	2.5049	2.5049	1.0958	1.7703	1.7703

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	109.023	S1	C3	H5	109.023
S1	C3	C6	109.691	H2	S1	C3	96.973
C3	C6	H7	109.323	C3	C6	H8	109.323
C3	C6	C9	112.354	H4	C3	H5	108.374
H4	C3	C6	110.347	H5	C3	C6	110.347
C6	C9	H10	109.418	C6	C9	H11	109.418
C6	C9	C12	113.166	H7	C6	H8	106.550
H7	C6	C9	109.561	H8	C6	C9	109.561
C9	C12	H13	109.193	C9	C12	H14	109.193
C9	C12	C15	113.128	H10	C9	H11	106.126
H10	C9	C12	109.235	H11	C9	C12	109.235
C12	C15	H16	111.208	C12	C15	H17	111.208
C12	C15	H18	111.370	H13	C12	H14	106.066
H13	C12	C15	109.508	H14	C12	C15	109.508
H16	C15	H17	107.526	H16	C15	H18	107.670
H17	C15	H18	107.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	S	-0.089
2	H	0.088
3	C	-0.399
4	H	0.171
5	H	0.171
6	C	-0.266
7	H	0.151
8	H	0.151
9	C	-0.248
10	H	0.131
11	H	0.131
12	C	-0.248
13	H	0.134
14	H	0.134
15	C	-0.442
16	H	0.142
17	H	0.142
18	H	0.145

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

	x	y	z	Total
	0.350	-1.804	0.000	1.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.818	3.736	0.000
y	3.736	-51.680	0.000
z	0.000	0.000	-48.320

Traceless
	x	y	z
x	5.182	3.736	0.000
y	3.736	-5.111	0.000
z	0.000	0.000	-0.071

Polar
3z²-r²	-0.142
x²-y²	6.862
xy	3.736
xz	0.000
yz	0.000

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

	x	y	z
x	12.517	-1.873	0.000
y	-1.873	10.396	0.000
z	0.000	0.000	8.457

<r²> (average value of r²) Å²

<r²>	415.310
(<r²>)^1/2	20.379

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

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