CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-595.804607
Energy at 298.15K	-595.817265
Nuclear repulsion energy	283.386508

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3010	42.25
2	A'	2986	2963	41.62
3	A'	2964	2941	42.70
4	A'	2960	2937	30.59
5	A'	2948	2925	22.35
6	A'	2936	2913	7.29
7	A'	2590	2570	25.00
8	A'	1491	1480	2.09
9	A'	1481	1470	0.13
10	A'	1468	1457	0.65
11	A'	1464	1453	1.88
12	A'	1460	1449	0.28
13	A'	1394	1383	0.53
14	A'	1367	1357	0.09
15	A'	1345	1334	12.63
16	A'	1282	1272	6.88
17	A'	1218	1208	34.35
18	A'	1104	1096	2.94
19	A'	1029	1021	0.42
20	A'	1022	1014	1.23
21	A'	988	981	0.23
22	A'	880	874	0.51
23	A'	830	823	1.30
24	A'	690	685	5.90
25	A'	424	421	1.78
26	A'	335	333	0.30
27	A'	238	236	1.40
28	A'	114	113	1.08
29	A"	3040	3017	39.26
30	A"	3028	3005	57.67
31	A"	2999	2976	35.86
32	A"	2981	2958	10.81
33	A"	2961	2938	1.15
34	A"	1480	1469	4.75
35	A"	1306	1296	0.15
36	A"	1302	1292	0.58
37	A"	1258	1248	0.20
38	A"	1195	1186	0.10
39	A"	1055	1047	1.67
40	A"	944	937	0.07
41	A"	826	819	1.66
42	A"	748	742	0.15
43	A"	725	720	4.23
44	A"	248	246	0.01
45	A"	187	185	16.33
46	A"	147	146	1.31
47	A"	100	99	2.36
48	A"	66	65	1.59

Unscaled Zero Point Vibrational Energy (zpe) 34318.1 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34053.8 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 BLYP/6-31G**

A	B	C
0.46934	0.02588	0.02511

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.468	1.680	0.000
H2	-3.711	1.126	0.000
C3	-1.512	0.067	0.000
H4	-1.796	-0.509	0.894
H5	-1.796	-0.509	-0.894
C6	0.000	0.357	0.000
H7	0.255	0.967	-0.885
H8	0.255	0.967	0.885
C9	0.848	-0.936	0.000
H10	0.586	-1.547	0.884
H11	0.586	-1.547	-0.884
C12	2.371	-0.668	0.000
H13	2.632	-0.056	0.883
H14	2.632	-0.056	-0.883
C15	3.216	-1.959	0.000
H16	3.004	-2.575	0.889
H17	3.004	-2.575	-0.889
H18	4.294	-1.732	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		1.3606	1.8741	2.4575	2.4575	2.7996	2.9506	2.9506	4.2234	4.5300	4.5300	5.3779	5.4589	5.4589	6.7483	6.9883	6.9883	7.5739
H2	1.3606		2.4400	2.6713	2.6713	3.7893	4.0665	4.0665	5.0035	5.1371	5.1371	6.3404	6.5119	6.5119	7.5822	7.7186	7.7186	8.4997
C3	1.8741	2.4400		1.1008	1.1008	1.5397	2.1716	2.1716	2.5649	2.7914	2.7914	3.9519	4.2389	4.2389	5.1438	5.3077	5.3077	6.0788
H4	2.4575	2.6713	1.1008		1.7874	2.1854	3.0905	2.5271	2.8241	2.5990	3.1488	4.2647	4.4513	4.7927	5.2936	5.2263	5.5221	6.2760
H5	2.4575	2.6713	1.1008	1.7874		2.1854	2.5271	3.0905	2.8241	3.1488	2.5990	4.2647	4.7927	4.4513	5.2936	5.5221	5.2263	6.2760
C6	2.7996	3.7893	1.5397	2.1854	2.1854		1.1045	1.1045	1.5467	2.1801	2.1801	2.5830	2.8067	2.8067	3.9630	4.2915	4.2915	4.7756
H7	2.9506	4.0665	2.1716	3.0905	2.5271	1.1045		1.7704	2.1807	3.0919	2.5357	2.8164	3.1340	2.5876	4.2552	4.8221	4.4837	4.9378
H8	2.9506	4.0665	2.1716	2.5271	3.0905	1.1045	1.7704		2.1807	2.5357	3.0919	2.8164	2.5876	3.1340	4.2552	4.4837	4.8221	4.9378
C9	4.2234	5.0035	2.5649	2.8241	2.8241	1.5467	2.1807	2.1807		1.1064	1.1064	1.5456	2.1757	2.1757	2.5789	2.8506	2.8506	3.5366
H10	4.5300	5.1371	2.7914	2.5990	3.1488	2.1801	3.0919	2.5357	1.1064		1.7680	2.1768	2.5313	3.0870	2.8046	2.6274	3.1699	3.8163
H11	4.5300	5.1371	2.7914	3.1488	2.5990	2.1801	2.5357	3.0919	1.1064	1.7680		2.1768	3.0870	2.5313	2.8046	3.1699	2.6274	3.8163
C12	5.3779	6.3404	3.9519	4.2647	4.2647	2.5830	2.8164	2.8164	1.5456	2.1768	2.1768		1.1054	1.1054	1.5426	2.1977	2.1977	2.1982
H13	5.4589	6.5119	4.2389	4.4513	4.7927	2.8067	3.1340	2.5876	2.1757	2.5313	3.0870	1.1054		1.7658	2.1769	2.5464	3.1024	2.5202
H14	5.4589	6.5119	4.2389	4.7927	4.4513	2.8067	2.5876	3.1340	2.1757	3.0870	2.5313	1.1054	1.7658		2.1769	3.1024	2.5464	2.5202
C15	6.7483	7.5822	5.1438	5.2936	5.2936	3.9630	4.2552	4.2552	2.5789	2.8046	2.8046	1.5426	2.1769	2.1769		1.1029	1.1029	1.1017
H16	6.9883	7.7186	5.3077	5.2263	5.5221	4.2915	4.8221	4.4837	2.8506	2.6274	3.1699	2.1977	2.5464	3.1024	1.1029		1.7787	1.7794
H17	6.9883	7.7186	5.3077	5.5221	5.2263	4.2915	4.4837	4.8221	2.8506	3.1699	2.6274	2.1977	3.1024	2.5464	1.1029	1.7787		1.7794
H18	7.5739	8.4997	6.0788	6.2760	6.2760	4.7756	4.9378	4.9378	3.5366	3.8163	3.8163	2.1982	2.5202	2.5202	1.1017	1.7794	1.7794

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	108.591	S1	C3	H5	108.591
S1	C3	C6	109.798	H2	S1	C3	96.642
C3	C6	H7	109.318	C3	C6	H8	109.318
C3	C6	C9	112.409	H4	C3	H5	108.565
H4	C3	C6	110.620	H5	C3	C6	110.620
C6	C9	H10	109.394	C6	C9	H11	109.394
C6	C9	C12	113.292	H7	C6	H8	106.534
H7	C6	C9	109.545	H8	C6	C9	109.545
C9	C12	H13	109.183	C9	C12	H14	109.183
C9	C12	C15	113.250	H10	C9	H11	106.076
H10	C9	C12	109.215	H11	C9	C12	109.215
C12	C15	H16	111.265	C12	C15	H17	111.265
C12	C15	H18	111.374	H13	C12	H14	106.010
H13	C12	C15	109.480	H14	C12	C15	109.480
H16	C15	H17	107.486	H16	C15	H18	107.628
H17	C15	H18	107.628

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	-0.064
2	H	0.051
3	C	-0.291
4	H	0.120
5	H	0.120
6	C	-0.151
7	H	0.097
8	H	0.097
9	C	-0.139
10	H	0.077
11	H	0.077
12	C	-0.142
13	H	0.081
14	H	0.081
15	C	-0.285
16	H	0.091
17	H	0.091
18	H	0.089

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

	x	y	z	Total
	0.403	-1.780	0.000	1.825
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.998	3.691	0.000
y	3.691	-51.598	0.000
z	0.000	0.000	-48.518

Traceless
	x	y	z
x	5.060	3.691	0.000
y	3.691	-4.840	0.000
z	0.000	0.000	-0.219

Polar
3z²-r²	-0.439
x²-y²	6.600
xy	3.691
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	422.303
(<r²>)^1/2	20.550

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

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

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