CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-596.022421
Energy at 298.15K	-596.035270
Nuclear repulsion energy	286.084844

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2986	50.49
2	A'	3054	2951	47.22
3	A'	3027	2925	60.41
4	A'	3026	2924	20.64
5	A'	3015	2913	23.79
6	A'	3003	2902	7.44
7	A'	2619	2531	20.19
8	A'	1529	1478	10.06
9	A'	1520	1469	0.38
10	A'	1508	1457	1.51
11	A'	1502	1452	1.61
12	A'	1499	1449	0.46
13	A'	1432	1384	4.02
14	A'	1414	1366	0.01
15	A'	1389	1342	12.11
16	A'	1326	1282	15.63
17	A'	1264	1222	21.37
18	A'	1142	1103	4.53
19	A'	1068	1032	0.32
20	A'	1062	1026	0.90
21	A'	1026	992	0.40
22	A'	911	880	0.55
23	A'	866	837	1.83
24	A'	728	704	4.85
25	A'	440	425	1.36
26	A'	348	336	0.32
27	A'	248	239	1.13
28	A'	118	114	1.15
29	A"	3105	3001	40.51
30	A"	3086	2982	77.85
31	A"	3062	2959	32.57
32	A"	3043	2941	9.12
33	A"	3022	2920	1.22
34	A"	1521	1469	8.86
35	A"	1351	1306	0.13
36	A"	1349	1303	1.04
37	A"	1301	1257	0.48
38	A"	1232	1190	0.51
39	A"	1098	1061	4.32
40	A"	977	944	0.53
41	A"	852	823	2.83
42	A"	767	741	0.56
43	A"	739	714	4.78
44	A"	249	241	0.04
45	A"	192	186	18.91
46	A"	146	141	1.56
47	A"	99	96	2.34
48	A"	65	63	2.09

Unscaled Zero Point Vibrational Energy (zpe) 35214.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34027.6 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/6-311G*

A	B	C
0.47714	0.02641	0.02562

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.430	1.677	0.000
H2	-3.671	1.140	0.000
C3	-1.502	0.079	0.000
H4	-1.785	-0.492	0.887
H5	-1.785	-0.492	-0.887
C6	0.000	0.356	0.000
H7	0.257	0.960	-0.878
H8	0.257	0.960	0.878
C9	0.833	-0.932	0.000
H10	0.569	-1.538	0.876
H11	0.569	-1.538	-0.876
C12	2.344	-0.675	0.000
H13	2.608	-0.070	0.875
H14	2.608	-0.070	-0.875
C15	3.173	-1.961	0.000
H16	2.960	-2.573	0.882
H17	2.960	-2.573	-0.882
H18	4.245	-1.746	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		1.3525	1.8482	2.4305	2.4305	2.7658	2.9163	2.9163	4.1774	4.4829	4.4829	5.3216	5.4033	5.4033	6.6801	6.9202	6.9202	7.5011
H2	1.3525		2.4153	2.6475	2.6475	3.7541	4.0294	4.0294	4.9579	5.0912	5.0912	6.2830	6.4544	6.4544	7.5139	7.6510	7.6510	8.4258
C3	1.8482	2.4153		1.0918	1.0918	1.5271	2.1543	2.1543	2.5439	2.7694	2.7694	3.9187	4.2046	4.2046	5.1001	5.2646	5.2646	6.0292
H4	2.4305	2.6475	1.0918		1.7730	2.1659	3.0645	2.5059	2.7986	2.5758	3.1213	4.2267	4.4133	4.7519	5.2461	5.1810	5.4746	6.2221
H5	2.4305	2.6475	1.0918	1.7730		2.1659	2.5059	3.0645	2.7986	3.1213	2.5758	4.2267	4.7519	4.4133	5.2461	5.4746	5.1810	6.2221
C6	2.7658	3.7541	1.5271	2.1659	2.1659		1.0960	1.0960	1.5334	2.1628	2.1628	2.5605	2.7837	2.7837	3.9287	4.2564	4.2564	4.7367
H7	2.9163	4.0294	2.1543	3.0645	2.5059	1.0960		1.7551	2.1632	3.0680	2.5171	2.7923	3.1078	2.5662	4.2193	4.7835	4.4481	4.8982
H8	2.9163	4.0294	2.1543	2.5059	3.0645	1.0960	1.7551		2.1632	2.5171	3.0680	2.7923	2.5662	3.1078	4.2193	4.4481	4.7835	4.8982
C9	4.1774	4.9579	2.5439	2.7986	2.7986	1.5334	2.1632	2.1632		1.0978	1.0978	1.5324	2.1589	2.1589	2.5563	2.8278	2.8278	3.5077
H10	4.4829	5.0912	2.7694	2.5758	3.1213	2.1628	3.0680	2.5171	1.0978		1.7530	2.1591	2.5126	3.0630	2.7796	2.6053	3.1433	3.7844
H11	4.4829	5.0912	2.7694	3.1213	2.5758	2.1628	2.5171	3.0680	1.0978	1.7530		2.1591	3.0630	2.5126	2.7796	3.1433	2.6053	3.7844
C12	5.3216	6.2830	3.9187	4.2267	4.2267	2.5605	2.7923	2.7923	1.5324	2.1591	2.1591		1.0969	1.0969	1.5300	2.1817	2.1817	2.1819
H13	5.4033	6.4544	4.2046	4.4133	4.7519	2.7837	3.1078	2.5662	2.1589	2.5126	3.0630	1.0969		1.7507	2.1596	2.5282	3.0791	2.5013
H14	5.4033	6.4544	4.2046	4.7519	4.4133	2.7837	2.5662	3.1078	2.1589	3.0630	2.5126	1.0969	1.7507		2.1596	3.0791	2.5282	2.5013
C15	6.6801	7.5139	5.1001	5.2461	5.2461	3.9287	4.2193	4.2193	2.5563	2.7796	2.7796	1.5300	2.1596	2.1596		1.0945	1.0945	1.0934
H16	6.9202	7.6510	5.2646	5.1810	5.4746	4.2564	4.7835	4.4481	2.8278	2.6053	3.1433	2.1817	2.5282	3.0791	1.0945		1.7645	1.7644
H17	6.9202	7.6510	5.2646	5.4746	5.1810	4.2564	4.4481	4.7835	2.8278	3.1433	2.6053	2.1817	3.0791	2.5282	1.0945	1.7645		1.7644
H18	7.5011	8.4258	6.0292	6.2221	6.2221	4.7367	4.8982	4.8982	3.5077	3.7844	3.7844	2.1819	2.5013	2.5013	1.0934	1.7644	1.7644

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	108.781	S1	C3	H5	108.781
S1	C3	C6	109.684	H2	S1	C3	96.760
C3	C6	H7	109.323	C3	C6	H8	109.323
C3	C6	C9	112.444	H4	C3	H5	108.580
H4	C3	C6	110.485	H5	C3	C6	110.485
C6	C9	H10	109.453	C6	C9	H11	109.453
C6	C9	C12	113.267	H7	C6	H8	106.389
H7	C6	C9	109.589	H8	C6	C9	109.589
C9	C12	H13	109.267	C9	C12	H14	109.267
C9	C12	C15	113.171	H10	C9	H11	105.953
H10	C9	C12	109.227	H11	C9	C12	109.227
C12	C15	H16	111.376	C12	C15	H17	111.376
C12	C15	H18	111.459	H13	C12	H14	105.893
H13	C12	C15	109.492	H14	C12	C15	109.492
H16	C15	H17	107.426	H16	C15	H18	107.494
H17	C15	H18	107.494

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	S	-0.107	-0.354
2	H	0.138	0.214
3	C	-0.547	-0.336
4	H	0.237	0.138
5	H	0.237	0.138
6	C	-0.415	0.215
7	H	0.219	0.022
8	H	0.219	0.022
9	C	-0.389	-0.216
10	H	0.199	0.044
11	H	0.199	0.044
12	C	-0.393	0.278
13	H	0.201	-0.062
14	H	0.201	-0.062
15	C	-0.612	-0.216
16	H	0.203	0.043
17	H	0.203	0.043
18	H	0.209	0.047

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

	x	y	z	Total
	0.367	-1.814	0.000	1.851
CHELPG
AIM
ESP	0.302	-1.842	0.000	1.867

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.938	3.861	0.000
y	3.861	-53.059	0.000
z	0.000	0.000	-49.471

Traceless
	x	y	z
x	5.326	3.861	0.000
y	3.861	-5.354	0.000
z	0.000	0.000	0.028

Polar
3z²-r²	0.056
x²-y²	7.120
xy	3.861
xz	0.000
yz	0.000

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

	x	y	z
x	13.476	-2.041	0.000
y	-2.041	11.490	0.000
z	0.000	0.000	8.826

<r²> (average value of r²) Å²

<r²>	415.402
(<r²>)^1/2	20.381

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

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