CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-596.068010
Energy at 298.15K	-596.080871
Nuclear repulsion energy	286.724918

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2983	40.54
2	A'	3050	2948	36.96
3	A'	3023	2922	47.23
4	A'	3020	2919	30.64
5	A'	3011	2910	15.94
6	A'	2999	2899	6.00
7	A'	2673	2584	7.05
8	A'	1517	1466	7.89
9	A'	1506	1455	0.18
10	A'	1495	1445	1.53
11	A'	1490	1440	1.28
12	A'	1487	1438	0.56
13	A'	1421	1374	2.16
14	A'	1403	1356	0.25
15	A'	1379	1333	7.12
16	A'	1315	1271	5.82
17	A'	1249	1208	17.64
18	A'	1137	1099	3.10
19	A'	1064	1029	0.24
20	A'	1056	1021	0.73
21	A'	1021	987	0.17
22	A'	907	877	0.55
23	A'	861	832	0.79
24	A'	728	704	4.25
25	A'	438	424	1.25
26	A'	347	335	0.25
27	A'	247	238	0.98
28	A'	118	114	0.95
29	A"	3099	2995	27.94
30	A"	3081	2978	59.99
31	A"	3055	2953	33.31
32	A"	3038	2936	5.61
33	A"	3017	2916	0.91
34	A"	1504	1453	6.84
35	A"	1338	1293	0.27
36	A"	1333	1289	0.51
37	A"	1289	1246	0.17
38	A"	1226	1185	0.20
39	A"	1082	1046	1.65
40	A"	969	936	0.05
41	A"	847	818	1.24
42	A"	764	738	0.06
43	A"	738	713	4.16
44	A"	248	240	0.02
45	A"	189	183	12.68
46	A"	147	142	1.11
47	A"	101	97	1.92
48	A"	65	63	1.61

Unscaled Zero Point Vibrational Energy (zpe) 35087.6 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 33915.6 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/cc-pVTZ

A	B	C
0.47923	0.02652	0.02573

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.419	1.680	0.000
H2	-3.660	1.159	0.000
C3	-1.500	0.082	0.000
H4	-1.786	-0.486	0.885
H5	-1.786	-0.486	-0.885
C6	0.000	0.354	0.000
H7	0.258	0.956	-0.876
H8	0.258	0.956	0.876
C9	0.829	-0.932	0.000
H10	0.565	-1.535	0.875
H11	0.565	-1.535	-0.875
C12	2.337	-0.680	0.000
H13	2.601	-0.077	0.874
H14	2.601	-0.077	-0.874
C15	3.162	-1.965	0.000
H16	2.946	-2.573	0.881
H17	2.946	-2.573	-0.881
H18	4.232	-1.752	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		1.3455	1.8435	2.4233	2.4233	2.7587	2.9083	2.9083	4.1681	4.4727	4.4727	5.3096	5.3899	5.3899	6.6662	6.9027	6.9027	7.4842
H2	1.3455		2.4141	2.6462	2.6462	3.7478	4.0199	4.0199	4.9526	5.0870	5.0870	6.2731	6.4415	6.4415	7.5039	7.6386	7.6386	8.4119
C3	1.8435	2.4141		1.0891	1.0891	1.5246	2.1497	2.1497	2.5402	2.7647	2.7647	3.9121	4.1960	4.1960	5.0918	5.2526	5.2526	6.0181
H4	2.4233	2.6462	1.0891		1.7695	2.1626	3.0583	2.5007	2.7963	2.5743	3.1184	4.2214	4.4057	4.7437	5.2397	5.1717	5.4647	6.2128
H5	2.4233	2.6462	1.0891	1.7695		2.1626	2.5007	3.0583	2.7963	3.1184	2.5743	4.2214	4.7437	4.4057	5.2397	5.4647	5.1717	6.2128
C6	2.7587	3.7478	1.5246	2.1626	2.1626		1.0934	1.0934	1.5303	2.1572	2.1572	2.5557	2.7774	2.7774	3.9215	4.2453	4.2453	4.7269
H7	2.9083	4.0199	2.1497	3.0583	2.5007	1.0934		1.7518	2.1581	3.0601	2.5096	2.7867	3.1013	2.5604	4.2112	4.7712	4.4360	4.8879
H8	2.9083	4.0199	2.1497	2.5007	3.0583	1.0934	1.7518		2.1581	2.5096	3.0601	2.7867	2.5604	3.1013	4.2112	4.4360	4.7712	4.8879
C9	4.1681	4.9526	2.5402	2.7963	2.7963	1.5303	2.1581	2.1581		1.0950	1.0950	1.5293	2.1529	2.1529	2.5516	2.8195	2.8195	3.5002
H10	4.4727	5.0870	2.7647	2.5743	3.1184	2.1572	3.0601	2.5096	1.0950		1.7503	2.1539	2.5044	3.0547	2.7744	2.5974	3.1353	3.7763
H11	4.4727	5.0870	2.7647	3.1184	2.5743	2.1572	2.5096	3.0601	1.0950	1.7503		2.1539	3.0547	2.5044	2.7744	3.1353	2.5974	3.7763
C12	5.3096	6.2731	3.9121	4.2214	4.2214	2.5557	2.7867	2.7867	1.5293	2.1539	2.1539		1.0940	1.0940	1.5275	2.1753	2.1753	2.1770
H13	5.3899	6.4415	4.1960	4.4057	4.7437	2.7774	3.1013	2.5604	2.1529	2.5044	3.0547	1.0940		1.7480	2.1553	2.5203	3.0710	2.4961
H14	5.3899	6.4415	4.1960	4.7437	4.4057	2.7774	2.5604	3.1013	2.1529	3.0547	2.5044	1.0940	1.7480		2.1553	3.0710	2.5203	2.4961
C15	6.6662	7.5039	5.0918	5.2397	5.2397	3.9215	4.2112	4.2112	2.5516	2.7744	2.7744	1.5275	2.1553	2.1553		1.0919	1.0919	1.0908
H16	6.9027	7.6386	5.2526	5.1717	5.4647	4.2453	4.7712	4.4360	2.8195	2.5974	3.1353	2.1753	2.5203	3.0710	1.0919		1.7616	1.7620
H17	6.9027	7.6386	5.2526	5.4647	5.1717	4.2453	4.4360	4.7712	2.8195	3.1353	2.5974	2.1753	3.0710	2.5203	1.0919	1.7616		1.7620
H18	7.4842	8.4119	6.0181	6.2128	6.2128	4.7269	4.8879	4.8879	3.5002	3.7763	3.7763	2.1770	2.4961	2.4961	1.0908	1.7620	1.7620

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	108.700	S1	C3	H5	108.700
S1	C3	C6	109.620	H2	S1	C3	97.166
C3	C6	H7	109.285	C3	C6	H8	109.285
C3	C6	C9	112.512	H4	C3	H5	108.653
H4	C3	C6	110.560	H5	C3	C6	110.560
C6	C9	H10	109.394	C6	C9	H11	109.394
C6	C9	C12	113.298	H7	C6	H8	106.463
H7	C6	C9	109.556	H8	C6	C9	109.556
C9	C12	H13	109.184	C9	C12	H14	109.184
C9	C12	C15	113.181	H10	C9	H11	106.106
H10	C9	C12	109.198	H11	C9	C12	109.198
C12	C15	H16	111.200	C12	C15	H17	111.200
C12	C15	H18	111.405	H13	C12	H14	106.049
H13	C12	C15	109.497	H14	C12	C15	109.497
H16	C15	H17	107.538	H16	C15	H18	107.655
H17	C15	H18	107.655

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	S	-0.170	-0.325
2	H	0.082	0.185
3	C	-0.172	-0.283
4	H	0.107	0.118
5	H	0.107	0.118
6	C	-0.163	0.205
7	H	0.098	0.017
8	H	0.098	0.017
9	C	-0.150	-0.192
10	H	0.082	0.038
11	H	0.082	0.038
12	C	-0.152	0.246
13	H	0.086	-0.057
14	H	0.086	-0.057
15	C	-0.305	-0.177
16	H	0.091	0.034
17	H	0.091	0.034
18	H	0.099	0.038

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

	x	y	z	Total
	0.426	-1.628	0.000	1.683
CHELPG
AIM
ESP	0.413	-1.697	0.000	1.746

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.138	3.551	0.000
y	3.551	-52.128	0.000
z	0.000	0.000	-48.747

Traceless
	x	y	z
x	4.300	3.551	0.000
y	3.551	-4.685	0.000
z	0.000	0.000	0.386

Polar
3z²-r²	0.772
x²-y²	5.990
xy	3.551
xz	0.000
yz	0.000

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

	x	y	z
x	14.451	-2.222	0.000
y	-2.222	12.213	0.000
z	0.000	0.000	9.616

<r²> (average value of r²) Å²

<r²>	413.475
(<r²>)^1/2	20.334

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

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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